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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Printing polymer blends through in situ active mixing during fused filament fabrication

Fused filament fabrication (FFF) enables production of 3D objects over a range of material compositions at low-cost relative to traditional manufacturing approaches. To date, a limited but growing number of materials are able to be used with FFF, however many applications exist where specific mechanical, thermal, or chemical properties are needed that cannot currently be met with the available feedstock selection. Therefore, a need exists to tune these materials for specific chemical or mechanical properties. One common formulation strategy to address these demanding design parameters is to develop composites or polymer blend filaments. Typically, this is a time-consuming and costly optimization process. Here, we have developed hardware for reproducibly mixing two filaments of similar or dissimilar compositions at the time of printing within individual printed layers. This mixing occurs via software-controlled rotating hardware in the chamber of an extruder’s hot-end. The efficiency of mixing within the printed layers has been characterized in detail as a function of the rotational speed and geometry of the blending hardware. These parameters were exploited to program the ratio and distribution of thermoplastic-based filaments blended within printed extrudate. Example printed specimens were produced with thermoplastic polyurethane (TPU) elastomer blended with rigid polylactic acid (PLA) and Nylon blended with PLA. In addition, a conductive carbon nanotube (CNT)-PLA composite was blended as a function of mixer geometry and input feed ratios with non-conductive PLA and resistance values were measured across the resulting printed specimens.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A new perspective on the initial hydrogenation of $\mathrm{TiFe_{0.9}M_{0.1}}$ ($\mathrm{M = V, Cr, Fe, Co, Ni}$) gained from surface oxide analysis and nucleation thermodynamics

Despite the promise of TiFe-based alloys as low-cost solid-state hydrogen storage materials with mild operating conditions and reasonable hydrogen capacity, their initial hydrogenation process is difficult, hindering broad utilization. The effect of alloying element on the initial hydrogenation kinetics of TiFe alloys, TiFe 0.9 M 0.1 (M = V, Cr, Fe, Co and Ni), was evaluated by analyzing changes to the passivating surface oxide layer that inhibits hydrogen permeation, as well as the ease of initial-stage hydrogen absorption into the underlying matrix. X-ray photoelectron spectroscopy and atom probe tomography revealed key variations in surface oxide compositions and thinning of the passivating oxide layer compared to pure TiFe, which suggests suppressed oxide growth by alloying-induced elemental redistribution. At the same time, density functional theory calculations predicted exothermic formation of hydride nuclei when alloying with V or Cr, as well as a reduced nucleation barrier when alloying with Co or Ni. Overall, these results are consistent with the observed experimental trend of the activation kinetics. We propose that improvements in activation kinetics of TiFe with alloying arises from the combined effect of reduced passivating oxide thickness and easier hydride nucleation, offering a starting point for alloy design strategies towards further improvement.

25 ENERGY STORAGE↗
DOE OSTI2021

Advanced manufacturing for electrosynthesis of fuels and chemicals from CO 2

Advanced manufacturing (AM) represents an appealing approach for creating novel electrochemical systems for chemicals synthesis. In this work, we demonstrate AM for rapid development and testing for improved performance for the carbon dioxide reduction reaction across an evolution of vapor-fed reactor designs. In our final design, we observe activation- and mixed-control regimes for a variety of operating conditions via inlet CO 2 flow rate and electrochemical potential. Furthermore, we define a dimensionless number (Da) to identify mass transport regimes by exploring the impact of hypothesized underlying mass transport mechanisms, including consumption of CO 2 via OH - , increased local temperatures, and partial penetration of electrolyte into gas diffusion layer. The accelerated pace of reactor design and development led to high geometric current densities (500 mA cm -2 ), heightened selectivity (85.5% FE C 2+ products), and increased carbon dioxide conversion (16.6%) and cathodic energy efficiency (49.6% CO 2 R). Using AM vapor-fed reactors, we attain high ethylene (3.67%) and record ethanol (3.66%) yields compared to the literature. Finally, this work underscores the promise of AM for accelerating reactor design, understanding of governing phenomena, and improving the performance of catalytic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Solvent influence on non-adiabatic interfacial electron transfer at conductive oxide electrolyte interfaces

The kinetics for interfacial electron transfer (ET) from a transparent conductive oxide (tin-doped indium oxide, ITO, Sn:In 2 O 3 ) to molecular acceptors 4-[N,N-di(p-tolyl)amino]benzylphosphonic acid, TPA, and [Ru II (bpy) 2 (4,4' -(PO 3 H 2 ) 2 -bpy)] 2+ , RuP, positioned at variable distances within and beyond the electric double layer (EDL), were quantified in benzonitrile and methanol by nanosecond absorption spectroscopy as a function of the thermodynamic driving force, -ΔG ° . Relevant ET parameters such as the rate constant, k et , reorganization energy, λ, and electronic coupling, Hab, were extracted from the kinetic data. Overall, k et increased as the distance between the molecular acceptor and the conductor decreased. For redox active molecules within the Helmholtz planes of the EDL, k et was nearly independent of -ΔG° , consistent with a negligibly small λ value. Rips–Jortner analysis revealed a non-adiabatic electron transfer mechanism consistent with H ab < 1 cm -1 . The data indicate that the barrier for electron transfer is greatly diminished at the conductor–electrolyte interface.

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

Nanoscale solid-state nuclear quadrupole resonance spectroscopy using depth-optimized nitrogen-vacancy ensembles in diamond

Nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) spectroscopy of bulk quantum materials have provided insight into phenomena, such as quantum phase criticality, magnetism, and superconductivity. With the emergence of nanoscale 2D materials with magnetic phenomena, inductively detected NMR and NQR spectroscopy are not sensitive enough to detect the smaller number of spins in nanomaterials. The nitrogen-vacancy (NV) center in diamond has shown promise in bringing the analytic power of NMR and NQR spectroscopy to the nanoscale. However, due to depth-dependent formation efficiency of the defect centers, noise from surface spins, band bending effects, and the depth dependence of the nuclear magnetic field, there is ambiguity regarding the ideal NV depth for surface NMR of statistically polarized spins. In this work, we prepared a range of shallow NV ensemble layer depths and determined the ideal NV depth by performing NMR spectroscopy on statistically polarized 19 F in Fomblin oil on the diamond surface. We found that the measurement time needed to achieve a signal-to-noise ratio of 3 using XY8-N noise spectroscopy has a minimum at an NV ensemble depth of 5.5 ± 1.5 nm for ensembles activated from 100 ppm nitrogen concentration. To demonstrate the sensing capabilities of NV ensembles, we perform NQR spectroscopy on the 11 B of hexagonal boron nitride flakes. We compare our best diamond to previous work with a single NV and find that this ensemble provides a shorter measurement time with excitation diameters as small as 4 μm. Furthermore, this analysis provides ideal conditions for further experiments involving NMR/NQR spectroscopy of 2D materials with magnetic properties.

2D materials↗
DOE OSTI2023

Design of InGaN-ZnSnGa 2 N 4 quantum wells for high-efficiency amber light emitting diodes

A novel type-II InGaN-ZnSnGa 2 N 4 quantum well (QW) structure is proposed based on recent experimental achievements for the successful epitaxy of ZnSnN 2 -GaN alloys and the determination of their band offsets with GaN. The simulation results indicate that this structure is promising as the active region for high-efficiency InGaN-based amber (λ ~ 590 nm) light-emitting diodes (LEDs). The hole wavefunction in the valence band is better confined with the insertion of a monolayer scale of ZnSnGa 2 N 4 into the InGaN QW while the electron wavefunction in the conduction band is better confined with the incorporation of an AlGaN layer in the GaN quantum barrier. The band structure of the InGaN-ZnSnGa 2 N 4 QW is numerically simulated based on the experimentally measured band offsets between ZnSnGa 2 N 4 and GaN. With the InGaN-ZnSnGa 2 N 4 QW design, a low In content (20%) is required in the InGaN layer to reach a peak emission wavelength of ~590 nm, yet an In composition of 25% is needed to reach the same emission wavelength for a conventional InGaN QW with the same layer thicknesses. Moreover, the electron-hole wavefunction overlap (Гe1-hh1) for the InGaN-ZnSnGa 2 N 4 QW design reaches 18% for an emission wavelength at ~590 nm. This result is much improved over the conventional InGaN QW overlap of 5% emitting at the same wavelength. The increase in electron-hole wavefunction overlap results in an approximately 14 times enhancement in the predicted spontaneous emission radiative recombination rate of the InGaN-ZnSnGa 2 N 4 QW as compared to that of the conventional InGaN QW. This InGaN-ZnSnGa 2 N 4 QW structure design can be promising to pave a new way to achieve high efficiency amber LEDs.

42 ENGINEERING↗
DOE OSTI2024

Inactive Overhang in Silicon Anodes

Li-ion batteries contain excess anode area to improve manufacturability and prevent Li plating. These overhang areas in graphite electrodes are active but experience decreased Li + flux during cycling. Over time, the overhang and the anode portions directly opposite to the cathode can exchange Li + , driven by differences in local electrical potential across the electrode, which artificially inflates or decreases the measured cell capacity. Here, we show that lithiation of the overhang is less likely to happen in silicon anodes paired with layered oxide cathodes. The large voltage hysteresis of silicon creates a lower driving force for Li + exchange as lithium ions transit into the overhang, rendering this exchange highly inefficient. For crystalline Si particles, Li + storage at the overhang is prohibitive, because the low potential required for the initial lithiation can act as thermodynamic barrier for this exchange. We use micro-Raman spectroscopy to demonstrate that crystalline Si particles at the overhang are never lithiated even after cell storage at 45 °C for four months. Because the anode overhang can affect the forecasting of cell life, cells using silicon anodes may require different methodologies for life estimation compared to those used for traditional graphite-based Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Internship Presentation: Reactor System Facility Modification to Detect Compromised Human Machine Interfaces

This study presents a multi-layered Industrial Control System (ICS)/Operational Technology (OT) security architecture aimed at detecting and mitigating compromised Human Machine Interface (HMI) and Instrumentation & Control (I&C) systems within the Flowing Autoclave System (FAS) at Idaho National Laboratory (INL). The approach combines network security solutions, hash-based algorithms, and blockchain technologies to verify system integrity and provide an immutable record of network activity. This integrated three-pronged strategy enhances the detection of system compromises, enabling preemptive action before significant damage occurs.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2022

New bipolar host materials for high power efficiency green thermally activated delayed fluorescence $\mathrm{OLEDs}$

We report four bipolar molecules, namely m-CzPym, p-CzPym, m-CzTrz, and p-CzTrz, with carbazole (Cz) donor and a benzonitrile-substituted pyrimidine (Pym) or triazine (Trz) acceptor core were synthesized and characterized. The electron deficiency of heteroaryl cores together with the substitution pattern of benzonitrile were employed to tune the energy levels as well as the thermally activated delayed fluorescence (TADF) characteristics. The four molecules exhibited TADF behavior with inferior photoluminescent quantum yields (PLQYs) that limit their applications as emitters. These bipolar molecules were employed as TADF host materials for the benchmark TADF emitter 4CzIPN to achieve high-performing green TADF organic light-emitting diodes (OLEDs). Among the molecules, m-CzPym-hosted TADF-OLEDs achieved a maximum external quantum efficiency (EQE max ) of 31.5%, maximum power efficiency (PE max ) of 95.6 lm/W, and maximum current efficiency (CE max ) of 100.2 cd/A. Notably, p-CzPym-hosted TADF-OLEDs also achieved a PE max of 116.5 lm/W, turn-on voltage of 2.5 V, and impressive low efficiency roll-off performance (>89% of EQE max at 5000 cd/m 2 ), representing one of the highest efficiencies ever reported in 4CzIPN-doped devices. The high device efficiency can be ascribed to the balanced ambipolar carrier-transporting character of the host materials and high PLQY as well as the outstanding light outcoupling efficiency of the emitting layer.

42 ENGINEERING↗
DOE OSTI2024

Tethered balloon measurements reveal enhanced aerosol occurrence aloft interacting with Arctic low-level clouds

Low-level clouds in the Arctic affect the surface energy budget and vertical transport of heat and moisture. The limited availability of cloud-droplet-forming aerosol particles strongly impacts cloud properties and lifetime. Vertical particle distributions are required to study aerosol–cloud interaction over sea ice comprehensively. This article presents vertically resolved measurements of aerosol particle number concentrations and sizes using tethered balloons. The data were collected during the Multidisciplinary drifting Observatory for the Study of Arctic Climate expedition in the summer of 2020. Thirty-four profiles of aerosol particle number concentration were observed in 2 particle size ranges: 12–150 nm (N 12−150 ) and above 150 nm (N >150 ). Concurrent balloon-borne meteorological measurements provided context for the continuous profiles through the cloudy atmospheric boundary layer. Radiosoundings, cloud remote sensing data, and 5-day back trajectories supplemented the analysis. The majority of aerosol profiles showed more particles above the lowest temperature inversion, on average, double the number concentration compared to below. Increased N 12−150 up to 3,000 cm −3 were observed in the free troposphere above low-level clouds related to secondary particle formation. Long-range transport of pollution increased N >150 to 310 cm −3 in a warm, moist air mass. Droplet activation inside clouds caused reductions of N >150 by up to 100%, while the decrease in N 12−150 was less than 50%. When low-level clouds were thermodynamically coupled with the surface, profiles showed 5 times higher values of N 12−150 in the free troposphere than below the cloud-capping temperature inversion. Enhanced N 12−150 and N >150 interacting with clouds were advected above the lowest inversion from beyond the sea ice edge when clouds were decoupled from the surface. Vertically discontinuous aerosol profiles below decoupled clouds suggest that particles emitted at the surface are not transported to clouds in these conditions. It is concluded that the cloud-surface coupling state and free tropospheric particle abundance are crucial when assessing the aerosol budget for Arctic low-level clouds over sea ice.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Single Crystalline GeSe Van Der Waals Ribbons With Uniform Layer Stacking, High Carrier Mobility, and Adjustable Edge Morphology

Abstract Performance of the group IV monochalcogenide GeSe in solar cells, electronic, and optoelectronic devices is expected to improve when high‐quality single crystalline material is used rather than polycrystalline films. Crystalline flakes represent an attractive alternative to bulk single crystals as their synthesis may be developed to be scalable, faster, and with higher overall yield. However, large – and especially large and thin – single crystal flakes are notoriously hard to synthesize. Here it is demonstrated that vapor‐liquid‐solid growth combined with direct lateral vapor‐solid incorporation produces high‐quality single crystalline GeSe ribbons with tens of micrometers size and controllable thickness. Electron microscopy shows that the ribbons exhibit perfect equilibrium (AB) van der Waals stacking order without extended defects across the entire thickness, in contrast to the conventional case of substrate‐supported flakes where material is added via layer‐by‐layer nucleation and growth on the basal plane. Electrical measurements show anisotropic transport and a high Hall mobility of 85 cm 2 V −1 s −1 , on par with the best single crystals to date. Growth from mixed GeSe and SnSe vapors, finally, yields ribbons with unchanged structure and composition but with jagged edges, promising for applications that rely on ample chemically active edge sites, such as catalysis or photocatalysis.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Unveiling the porosity effect of superbase ionic liquid-modified carbon sorbents in CO 2 capture from air

Direct air capture (DAC) of CO 2 represents one of the most promising technologies to achieve negative carbon emissions. In this work, the superbase ionic liquids (ILs)-modified carbon substrates were developed for DAC of CO 2 by harnessing the strong CO 2 binding capability of IL and the ordered porous channels of the carbon supports. Detailed porosity analysis revealed that the IL with an aromatic cation and an oxygenate anion preferred to fill the micropores, and a thin layer was created on the surface of the mesopores. Strong π-π interaction between the IL layer and the carbon surface was disclosed by wide-angle X-ray scattering (WAXS) analysis, leading to enhanced thermal stability of the IL phase. For the same lL coating amount, the DAC of CO 2 evaluation revealed that a larger mesopore size and pore volume in the carbon/IL composite materials led to higher CO 2 uptake capacity by exposing more active sites to integrate CO 2 from diluted sources. Further, the thermodynamic analysis confirmed the critical role of IL coating in providing strong chemisorption sites and significantly improved selectivity to enrich the diluted CO 2 from the air atmosphere. This work provides guidance on leveraging the scaffolds' surface properties and porosities of the scaffolds to optimize DAC of CO 2 behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Optical properties of differing nanolayered structures of divalent europium doped barium fluoride thin films synthesized by pulsed laser deposition

Optically-active thin films are employed in a variety of applications, such as LEDs and photovoltaics, due to their ability to act as up- or down-photon energy converters. Their performance depends critically on their composition and structure; thus, the use of novel synthesis techniques that allow for their control at the nanoscale level can result in improved efficiency and practicality. Here, layered thin films consisting of Eu 2+ - doped BaF 2 nanocrystalline layers separated by amorphous Al 2 O 3 were synthesized via sequential pulsed laser deposition using three separate targets for the different components; this synthesis technique provides precise control of layer thickness at the nanoscale along with dopant distribution within the film. Cross-sectional transmission electron microscopy analysis verified the desired nano-layering. Post-deposition heat treatments in a nitrogen atmosphere resulted in samples exhibiting steady emission with a broad peak ranging from 400 to 600 nm and a shoulder at 410 nm. The CIE 1931 chromaticity coordinates are x = 0.26-0.29 and y = 0.32-0.35 and vary as a function of the sample configuration. Because the chromaticity coordinates are close to those of a pure white light (x = 0.33, y = 0.33), these films demonstrate advantageous properties for applications with UV-pumped white light LEDs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H 2 and O 2 Evolution

Electrocatalysts encapsulated by an ultrathin and semipermeable oxide layer offer a promising avenue for efficient, selective, and cost-effective production of hydrogen through photoelectrochemical water splitting. This architecture is especially attractive for Z-scheme water splitting, for which a nanoporous oxide film can be leveraged to mitigate undesired, yet kinetically facile, reactions involving redox shuttles, such as aqueous iron cations, by limiting transport of these species to catalytically active sites. In this work, molecular dynamics simulations were combined with electrochemical measurements to provide a mechanistic understanding of permeation of water and Fe(III)/Fe(II) redox shuttles through nanoporous SiO 2 films. It is shown that even for SiO 2 pores with a width as small as 0.8 nm, water does not experience any energy barrier for permeating into the pores due to a favorable interaction with hydrophilic silanol groups on the oxide surface. In contrast, permeation of Fe(III) and Fe(II) into microporous SiO 2 pores is limited due to high energy barriers, which stem from a combination of distortion and dehydration of the second and third ion solvation shells. Furthermore, our simulations and experimental results show that SiO 2 coatings can effectively mitigate undesired Fe(III)/Fe(II) redox reactions at underlying electrodes by attenuating permeation of iron cations, while allowing water to permeate and thus participate in water splitting reactions. In a broader context, our study demonstrates that selectivity of solvated cations can be manipulated by controlling the pore size and surface chemistry of oxide films.

14 SOLAR ENERGY↗
DOE OSTI2024

Reactive transport modeling of organic carbon degradation in marine methane hydrate systems

Abstract Natural methane hydrate has often been observed in sand layers that contain no particulate organic carbon (POC), but are surrounded by organic-rich, fine-grained marine muds. In this paper, we develop a reactive transport model (RTM) of a microbially-mediated set of POC degradation reactions, including hydrolysis of POC driven by extracellular enzymes, fermentation of the resulting high-molecular weight dissolved organic carbon (HMW-DOC), and methanogenesis that consumes low-molecular weight dissolved organic carbon (LMW-DOC). These processes are mediated by two groups of microbes, fermenters and methanogens that are heterogeneously distributed in different lithologies, with the largest numbers of microbes in the large pores of coarse-grained layers. We find that the RTM can reproduce methane hydrate occurrences observed in two different geological environments, at Walker Ridge Site 313-H (Gulf of Mexico) and IODP Site U1325 (Cascadia Margin). We also find that microbes can degrade POC even if they are physically separated, as extracellular enzymes and DOC can diffuse away from where they are produced by microbes. Microbial activity is highest at relatively early times after burial at shallow depths and near lithological boundaries, where concentration gradients transport solutes to intervals that contain the most microbes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Role of deep levels and barrier height lowering in current-flow mechanism in 150 μ m thick epitaxial n-type 4H–SiC Schottky barrier radiation detectors

Schottky barrier detectors (SBDs) require larger surface areas than conventional electronics to increase the detection efficiency although such SBDs manifest large diode ideality factors due to inhomogeneous areal distribution of surface barrier height (SBH). Inhomogeneous SBH distributions lead to various current flow mechanisms in SBDs, which need to be identified to optimize detector performance. In this Letter, we identify the current flow mechanism in large area Schottky barrier diodes for radiation detection fabricated on 150 μm thick n-4H–SiC epitaxial layers. The analysis of temperature-dependent forward current–voltage (I–V–T) characteristics of SBDs revealed two linear regions in current–voltage curves up to 450 K, one corresponding to the current flow through a low barrier patch, while the other corresponds to that of average barrier distribution. Applying a SBH distribution model to the reverse I–V–T characteristics, an activation energy of 0.76 eV for the current flow over the Schottky barrier was calculated. Additionally, the activation energy did not directly correspond to any of the defect levels observed from the deep level transient spectroscopy (DLTS). Above 450 K, a Schottky type barrier lowering suggested a current flow through a low barrier patch of ≈ 0.8 eV. The absence of any SBH lowering below 450 K indicated that the current corresponded to a neutrally charged trap level at ≈ 0.6 eV below the conduction band edge, which was consistent with DLTS measurements revealing the presence of an electron trap level Z1/2 at 0.59 eV below the conduction band edge.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Root and xylem anatomy varies with root length, root order, soil depth and environment in intermediate wheatgrass (Kernza®) and alfalfa

Abstract Background and Aims Deep roots (i.e. >1 m depth) are important for crops to access water when the topsoil is dry. Root anatomy and hydraulic conductance play important roles in the uptake of soil water, particularly water located deep in the soil. We investigated whether root and xylem anatomy vary as a function of root type, order and length, or with soil depth in roots of two deep-rooted perennial crops: intermediate wheatgrass [Thinopyrum intermedium (Kernza®)] and alfalfa (Medicago sativa). We linked the expression of these anatomical traits to the plants’ capacity to take up water from deep soil layers. Methods Using laser ablation tomography, we compared the roots of the two crops for cortical area, number and size of metaxylem vessels, and their estimated root axial hydraulic conductance (ERAHCe). The deepest roots investigated were located at soil depths of 2.25 and at 3.5 m in the field and in rhizoboxes, respectively. Anatomical differences were characterized along 1-m-long individual roots, among root types and orders, as well as between environmental conditions. Key Results For both crops, a decrease in the number and diameter, or both, of metaxylem vessels along individual root segments and with soil depth in the field resulted in a decrease in ERAHCe. Alfalfa, with a greater number of metaxylem vessels per root throughout the soil profile and, on average, a 4-fold greater ERAHCe, took up more water from the deep soil layers than intermediate wheatgrass. Root anatomical traits were significantly different across root types, classes and growth conditions. Conclusions Root anatomical traits are important tools for the selection of crops with enhanced exploitation of deep soil water. The development and breeding of perennial crops for improved subsoil exploitation will be aided by greater understanding of root phenotypes linked to deep root growth and activity.

Plant Sciences↗
DOE OSTI2020

Mechanical Modeling and Testing of Pouch Cells under Various Loading Conditions

Understanding the mechanical behaviors of batteries is critical to improve battery safety since mechanical failure may directly lead to short-circuits. Nevertheless, mechanical modeling of batteries is challenging since a cell usually contains multiple thin layers with drastically different material properties, and they exhibit different responses under different loading conditions. In this work, we developed a mechanical model for a large-format pouch cell, where the cell is represented by thick shell elements that are not only computationally efficient but also account for different thickness and material properties of individual components. Moreover, the mechanical properties of active materials in electrodes are described by a continuous surface cap model that can capture both compaction and shear deformation modes and can include strain rate effect and damage. Furthermore, to evaluate the model capabilities, we conducted abuse tests under various loading conditions (quasi-static compression, shear and impact). It is shown that the model prediction of load-displacement relationship and failure condition agree with experimental results, which demonstrates that the developed model can capture the mechanical behaviors of a cell in different abuse events. Details of element formulation, material parameters evaluation and test setup are presented. Capabilities, limitations and future directions of model development are also discussed.

25 ENERGY STORAGE↗