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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 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

High-Performance InZn Alloy Anodes toward Practical Aqueous Zinc Batteries

Aqueous Zn batteries have high safety, low-cost and potential of delivering comparable energy density to alkali-ion batteries. However, its practical application is largely hampered by the limited cycle life associated with Zn anodes under conditions of high depth of discharge and high plating current densities. In this work, we report on electrodeposited indium-zinc alloy anodes that have well-dispersed zinc-domains surrounding indium domains that form a porous structure after dealloying which greatly improves tolerance to Zn dendrite formation. The InZn anodes exhibit low polarization of ~5 to 25 mV and demonstrate 700 cycles at a current density of ~10 mA cm -2 with a capacity of 5 mAh cm-2 capacity (45% depth-of-discharge). Full cells with an InZn anode, dibenzo[b,i]thianthrene-5,7,12,14-tetraone (DTT) cathode, in 2M ZnSO 4 deliver a capacity of ~ 110 mAh g -1 and good stability over 40 cycles. Finally, the work reveals a rational design of Zn-based anodes towards practical battery applications and opens the curtain for future development of aqueous Zn batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Enhancing Lithium-Ion Battery Aging Simulations: Coupling a High-Resolution, 3D, Grain-Scale Electromechanical Model to a Single-Particle Model

One of the main goals in modeling lithium-ion batteries is to improve/predict longevity and resilience of new chemistries. Unfortunately, this requires simulation of thousands of charge/discharge cycles, which can be rather time consuming depending on the fidelity of the simulation. The purpose of this talk is to discuss a new modeling framework that couples a high-resolution, continuous damage model (CDM) to a single particle model (SPM) resulting in a good combination of speed and fidelity. In previous work, a 3D, continuum-level chemo-mechanical model was developed to investigate cracking within a single cathode particle comprised of hundreds to thousands of randomly oriented grains. The CDM predicted that particle fracture is primarily due to non-ideal grain interactions with slight dependence on high-rate charge demands. Essentially, when neighboring grains were misaligned, they expanded different rates relative to one another leading to high stresses and ultimately the formation of intraparticle cracks. The model predicted that small particles with large grains develop significantly less damage than larger particles with small grains. Finally, the model predicted most of the chemo-mechanical damage accumulates in the first charge after formation. This chemo-mechanical "damage saturation" effect indicated that initial particle fracture occurs within the first few cycles, while long-term cathode degradation is not solely chemo-mechanically induced. This led to a need for simulating fatigue-like mechanism that degrade the battery over longer time scales. In order to reach the time scales, need to resolve fatigue-like degradation, the CDM needs to be complemented by a faster model. Therefore, recent efforts have been focused on using results from the CDM to inform parameters within the SPM. These parameters are homogenization factors that are associated with diffusion, particle radius, and/or exchange current density. By coupling the CDM to the SPM, the aging simulation is broken up into two domains: short-term and long-term degradation. The short-term degradation occurs over a single cycle and is handled by the CDM due of its high fidelity, but relatively expensive computational cost. Such mechanism include break-in crack caused by mismatches in grain orientation. The long-term degradation occurs over tens of cycles and is handled by the SPM due it's computational efficiency. Most of the fatigue-like mechanism fall into this category. The eventual goal of this modeling framework is to upscale to a psudo-2D model allowing for full electrode simulation, which are informed by high-fidelity grain-scale simulations.

electrochemistry↗
DOE OSTI2020

TiO2 Nanocrystal-Framed Li 2 TiSiO 5 Platelets for Low-Voltage Lithium Battery Anode

Titanium-based anode materials are attracting considerable attention for use in high-performance lithium-ion batteries, but the compromised energy density caused by high voltage plateaus and unsatisfactory capacities severely retards their practical applications. Herein, a molten-salt synthesis of Li 2 TiSiO 5 crystalline platelets and a subsequent selective facet modification by in situ growth of TiO 2 nanocrystal frames are facilely achieved. The discharge voltage plateau at around 0.5 V renders the Li 2 TiSiO 5 anode safe compared with graphite and confers a high energy density compared with zero-strain Li 4 Ti 5 O 12 anode. With the optimized size, structure, and content of modified TiO2 nanocrystals associated with the exposed (001) plane of Li 2 TiSiO 5 , the Li 2 TiSiO 5 -based anodes can deliver a capacity of above 300 mAh g -1 , enhanced rate performance, and a capacity retention of 66% after 10 000 cycles. In situ X-ray diffraction and ex situ transmission electron microscopy have demonstrated the structural stability of the anodes upon charge/discharge. Further theoretical calculation reveals 3D migration paths of Li + ions in Li 2 TiSiO 5 . The selective modification of in situ grown TiO2 nanocrystals on certain facets of crystallites opens a new door for the development of electrode materials possessing superior electrochemical properties.

anodes↗
DOE OSTI2023

Microstructural Insights into Performance Loss of High-Voltage Spinel Cathodes for Lithium-ion Batteries

Spinel-structured LiNi x Mn 2-x O 4 (LNMO), with low-cost earth-abundant constituents, is a promising high-voltage cathode material for lithium-ion batteries. Even though extensive electrochemical investigations have been conducted on these materials, few studies have explored correlations between their loss in performance and associated changes in microstructure. Here, down to the atomic scale, the structural evolution of these materials is investigated upon the progressive cycling of lithium-ion cells. Transgranular cracking is revealed to be a key feature during cycling; this cracking is initiated at the particle surface and leads to the penetration of electrolytes along the crack path, thereby increasing particle exposure to the electrolyte. The lattice structure on the crack surface shows spatial variances, featuring a top layer of rock-salt, a sublayer of a Mn 3 O 4 -like arrangement, and then a mixed-cation region adjacent to the bulk lattice. The transgranular cracking, along with the emergence of local lattice distortion, becomes more evident with extended cycling. Further, phase transformation at primary particle surfaces and void formation through vacancy condensation is found in the cycled samples. All these features collectively contribute to the performance degradation of the battery cells during electrochemical cycling.

25 ENERGY STORAGE↗
DOE OSTI2020

Enabling High Capacity and Coulombic Efficiency for Li-NCM811 Cells Using a Highly Concentrated Electrolyte

Lithium metal batteries suffer from dendrite formation and the associated safety hazards of thermal runaway reactions. In this study, we report the performances of a highly concentrated electrolyte (HCE) and a dilute LiPF6 electrolyte in lithium metal cells using LiNi 0.8 Co 0.1 Mn0.1O 2 . While the HCE exhibits lower bulk ionic conductivity than the dilute LiPF6 electrolyte, the cell conductivity is higher for the HCE system, indicating higher thermodynamic stability of the electrolyte against the electrodes. Full cell cycling demonstrates higher capacity for the HCE system, which declines as a function of cycle number due to the formation of decomposition products, similar to the dilute LiPF 6 system. The origin of the enhanced performance is the higher stability of the HCE against a Li metal anode as compared to the dilute LiPF 6 electrolyte. Cycling at higher temperatures further enhances the performance of the HCE, which is more thermally stable than the dilute LiPF 6 electrolyte.

25 ENERGY STORAGE↗
DOE OSTI2020

Polybenzimidazole-Based Polymer Electrolyte Membranes for High-Temperature Fuel Cells: Current Status and Prospects

Polymer electrolyte membrane fuel cells (PEMFCs) expect a promising future in addressing the major problems associated with production and consumption of renewable energies and meeting the future societal and environmental needs. Design and fabrication of new proton exchange membranes (PEMs) with high proton conductivity and durability is crucial to overcome the drawbacks of the present PEMs. Acid-doped polybenzimidazoles (PBIs) carry high proton conductivity and long-term thermal, chemical, and structural stabilities are recognized as the suited polymeric materials for next-generation PEMs of high-temperature fuel cells in place of Nafion® membranes. This paper aims to review the recent developments in acid-doped PBI-based PEMs for use in PEMFCs. The structures and proton conductivity of a variety of acid-doped PBI-based PEMs are discussed. More recent development in PBI-based electrospun nanofiber PEMs is also considered. The electrochemical performance of PBI-based PEMs in PEMFCs and new trends in the optimization of acid-doped PBIs are explored.

25 ENERGY STORAGE↗
DOE OSTI2025

Advancing the Performance of Lithium-Rich Oxides in Cooperation with Inherent Complexities: Engineering Domain Structure

The nanodomain structure of lithium- and manganese-rich, composite cathode materials has been systematically altered through synthesis conditions while keeping larger-scale morphological differences to a minimum. Clear changes in electrochemical performance across the samples studied are observed, especially with respect to the anomalous impedance at low states-of-charge. Atomic-scale modeling, coupled to electrochemical measurements and physical characterization, reveals the local consequences of the high-voltage activation charge process as a function of specific domain structures. Furthermore, the results explain the influence of different postactivation structures on the insertion of Li-ions and the associated impedance during discharge. This work adds to our series of studies on lithium- and manganese-rich oxides, demonstrating that the inherent performance of LMRs can be greatly enhanced through rational, highly controlled synthetic strategies based on an understanding of synthesis–structure–property relationships across length scales.

25 ENERGY STORAGE↗
DOE OSTI2020

Evaluation of Hybrid FPOG Applications in Regulated and Deregulated Markets Using HERON

Recent changes in the U.S. energy market, such as low natural gas prices and increased electricity production for variable renewable energy (VRE) sources, have led to an economic crisis for existing light-water reactor (LWR) nuclear power plants (NPP). Many owners and operators of LWRs have elected to decommission these plants rather than continue using them as consistent sources of clean baseload power. This has led to exploration of various possibilities to increase the economic viability of these units, including market restructuring to monetize benefits LWRs already provide to the grid through ancillary markets, load following and economic dispatch, and possible integration of secondary systems directly to the NPP for production of additional products through technologies such as hydrogen electrolysis or water desalination. Previous studies have considered the technologies associated with these Integrated Energy Systems (IES) activities, and the analysis of markets for these secondary products. To analyze the economic viability of various system configurations including IES, especially given the uncertainty surrounding load demand, electricity prices, and the availability of VRE resources, the stochastic technoeconomic analysis package HERON (Heuristic Energy Resource Optimization Network) was released earlier this year as an extension of the risk analysis framework RAVEN (Risk Analysis Virtual Environment). HERON focuses foremost on making the complex uncertainty quantification analysis tools approachable for energy systems analysts, also providing general dispatch optimization algorithms for those workflows. HERON continues to be improved and tested as a significant part of the IES viability analyses performed in this work. HERON is not a capacity expansion model. To consider market and grid energy system development in a variety of scenarios, HERON is best used in coupling with modelling tools such as US-REGEN, which sacrifice some of the uncertainty analysis and resolution of HERON's modelling for the ability to efficiently predict the change in the grid energy system's profile due to economic drivers over decades. HERON can then use this information to explore the economic viability of introducing changes to the predicted outcomes, such as the introduction of an IES. In this work, experts at EPRI using US-REGEN provide six projection scenarios for use in HERON stochastic technoeconomic analysis (STEA) in considering the options available for increasing LWR economic viability through introduction of a hydrogen-centric IES using a high-temperature steam electrolysis plant (HTSE), hydrogen storage, and a constant-rate contracted hydrogen consumer. The results obtained are differential in nature; they do not report expected profits for any configuration, but rather report on the possible increase in the NPV of a configuration with respect to a baseline no-IES configuration. Due to the uncertainty captured in the variable net load of the systems, there is likewise uncertainty in the mean values reported. We consider this viability both in terms of a regulated market, where the energy producers and IES are owned and operated by single entity, as well as a deregulated market, where the IES chooses its bid for electricity generation and is then dispatched by the grid system operator. Results indicate that for deregulated markets, the inclusion of the IES is often statistically beneficial. This is especially true in policies that are not favorable towards nuclear, as nuclear is less often dispatched and is forced to deal with frequent idle capacity. In the nominal case as well as the case of carbon tax policies, inclusion of the IES clearly benefited the economic performance of the NPP. In the regulated case, however, there was a trend towards minimizing the IES, likely due to the optimal sizing performed by US-REGEN of the NPP within the system as well as the lack of penalty for idle capacity at the NPP in the regulated market analyses.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Reversible Electrochemical Lithium Cycling in a Vanadium(IV)- and Niobium(V)-Based Wadsley–Roth Phase

Fast charging remains one of the greatest safety challenges in Li-ion batteries due to Li-dendrite growth occurring on graphite anodes if they are lithiated too quickly. The search for high-rate anodes has highlighted materials in the Wadsley–Roth (WR) shear phase family. The relative abundance of V compared with traditional WR compositions of Nb and W makes V-based phases attractive. However, the high voltage and poor reversibility typically associated with V redox have made V-rich WR phases less studied than Nb- and W-rich phases. Here, we show that a new V-rich Wadsley–Roth phase, V 7 Nb 6 O 29 , achieves excellent rate capability and 80% capacity retention after 228 cycles with a relatively low average voltage of 1.76 V vs Li/Li + compared with other V-rich WR phases. Single-crystal X-ray diffraction reveals a P4/m space group with repeating 2 × 2 × ∞ and 3 × 3 × ∞ blocks of V 4+ and Nb 5+ octahedra. Finally, combined neutron pair distribution function analysis, X-ray absorption spectroscopy, and density functional theory calculations show that V redox is the primary source of capacity and that cycling stability is provided by the stable octahedral coordination adopted by V 4+ in the material.

25 ENERGY STORAGE↗
DOE OSTI2022

Nafion Inhibits Polysulfide Crossover in Hybrid Nonaqueous Redox Flow Batteries

Here, we report on the effectiveness of sodium-exchanged Nafion membranes for inhibiting polysulfide crossover during redox flow battery operation. The solubility of polysulfides allows them to be used as a high-capacity catholyte for nonaqueous redox flow batteries (NARFB). The NARFB cathode capacity is controlled by the total tank catholyte volume and polysulfide concentration and, as such, is independent of polysulfide adsorption sites on carbon fibers or nanotubes as found within traditional Na or Li–S batteries. However, one of the major barriers to the realization of polysulfide NARFBs is associated with developing a robust membrane that has minimal polysulfide crossover under the operating conditions. We found that sodium-exchanged Nafion membrane separators effectively inhibit polysulfide crossover within a Na–sulfur NARFB. These membranes significantly improve both capacity retention (70%) and Coulombic efficiencies (99%) after 50 cycles. Commercial porous membranes showed a large crossover as detected by UV–vis spectroscopy and resulted in low capacity retention (20%) and Coulombic efficiency (74%) after 45 cycles. Electrochemical impedance spectroscopy (EIS) measurements highlighted the trade-off between innate reactivity and ionic conduction of the membranes. The results show that dense, single ion conducting Nafion enables a long cycle life; however, it reacts with Na metal to form a resistive passivation layer and increases the cell resistance. On the contrary, the open pore structure of Celgard allows for higher current charge/discharge, and its chemical nature is compatible with Na; however, it has a high degree of polysulfide crossover.

25 ENERGY STORAGE↗
DOE OSTI2025

Spatial Heterogenous Redox Couples Degradation in Sodium-Ion Battery Cathode Materials and the Mitigation of Voltage Fade by Blocking Oxygen Release

The use of anionic redox has become a new paradigm for improving the energy density of rechargeable batteries, which is essential for improving the market competitiveness of sodium-ion batteries. However, issues such as voltage attenuation and cycling stability degradation persist in layered oxide anion redox cathode materials. Here, in this study, we systematically investigate the classic Na-ion cathode material Na 0.6 Li 0.2 Mn 0.8 O 2 , and the primary causes of voltage decay are identified as the activation of cations and the reduction in anion redox activity. In addition, the activation of cations is closely associated with anion reactions. Through the application of sophisticated multiscale synchrotron absorption spectroscopy and imaging techniques, we have identified a pronounced pattern of spatially dependent degradation in the evolution of redox couples, which is more evident from the material’s surface to its core. With this understanding, we introduced a surface fluorination approach that modulates the local chemical coordination environment. This strategy increases the formation energy of surface oxygen vacancies and locks transition metals oxide state. Consequently, it enables more reversible anionic redox reactions, which block the spatial progression of degradation and mitigates voltage decay.

25 ENERGY STORAGE↗
DOE OSTI2021

Small-Scale Engineered High Flexibility Gasifier

This project advances a small-scale gasification unit as the first step in syngas-based hydrogen, chemicals, and synthetic fuels production. This unit is associated with an enhanced flexibility to different carbonaceous feedstocks including different types of coals, biomass, and plastics. The purpose of the project was to demonstrate feasibility and efficiency of coal pyrolysis in an auger reactor (pyrolyzer); supplemental methane and pyrolysis gas conversion into syngas in a proprietary non-catalytic converter; combined performance of pyrolyzer and non-catalytic converter to convert coal into syngas The proposed technology is based on an application of an intermediate speed pyrolysis at the temperature range 400-600°C as the first stage of biomass processing. At an industrial scale, an incorporation of coal pyrolysis into a feeding machine – auger-reactor allows to decrease its capital cost. At a pilot scale, it permits to employ electricity to build a compact device for testing of downstream equipment. The auger-reactor (pyrolyzer) generates pyrolysis gas and char practically from any carbonaceous feedstocks but their compositions and quantities are determined by their types. Pyrolysis gas is converted into syngas (mix of H 2 and CO) in a novel, proprietary hydrogen flame assisted non-catalytic converter which employs O 2 instead of air as an oxidizer. This reactor (converter) allows an easy adjustment to different pyrolysis gas compositions and tolerates a presence of sulfur and nitrogen contaminants. Our technology assumes carbonaceous feedstocks gasification with oxygen to allow the products H 2 , CO or CO 2 to be not diluted in N 2 and ready for the following synthesis of chemicals and fuels. Due to the same reason, it permits a more efficient CO 2 capture for its transport and storage. An implementation of our small-scale gasification process may overcome economic constrains by a flexible acceptance of coal, biomass, and plastics as well as their unsorted mixtures to make syngas for the following production of pure hydrogen, chemical and/or synthetic fuels.

42 ENGINEERING↗
DOE OSTI2021

Representing DC-Coupled PV+Battery Hybrids in a Capacity Expansion Model

Recent technology cost and performance improvements and the federal investment tax credit (ITC) have driven growing interest in coupling solar photovoltaic (PV) and battery systems. Combining these technologies into co-located or hybridized PV+battery systems has the potential to lower costs and increase energy output relative to multiple independent systems. In this work, we provide an overview of PV+battery systems and demonstrate methods for incorporating them into NREL’s Regional Energy Deployment System (ReEDS) capacity expansion model. Although the methods are applied to a specific model, we anticipate that the approaches used here can be useful for informing PV+battery method development for other capacity expansion models. The implemented method relies heavily on the native representations of PV and battery technologies; therefore, the focus of this work is on capturing and parameterizing the interactions between them for a configuration in which the PV and battery technologies share a single bi-directional inverter. This work also demonstrates the impacts of including PV+battery systems in the ReEDS optimization for the conterminous United States through 2050. In particular, we perform parametric sensitivities for input assumptions that are uncertain and expected to influence PV+battery deployment levels, including (a) the cost of PV+battery systems relative to independent PV and battery systems, (b) the battery component’s qualification for the ITC, and (c) future cost trajectories for PV and battery systems. We find that PV+battery deployment could occur throughout the conterminous United States if there are cost savings associated with DC coupling PV and battery technologies. If even modest (5%) cost savings can be achieved (through a shared inverter and balance-of-system costs), then approximately one-third of utility-scale PV deployment through 2050 adopts the DC-coupled hybrid configuration, resulting in total PV+battery deployment that exceeds the magnitude of PV+battery projects in U.S. interconnection queues in 2020. If greater cost savings can be achieved through DC coupling (e.g., due to a growing amount of shared balance-of-system costs, reduced financial risk, or modularity) or more rapid cost and performance improvements are realized for PV and battery technologies, then total PV+battery deployment and the share of PV and battery deployment that adopts the hybrid configuration grows (to >50%). In all cases, growing PV+battery deployment primarily displaces independent PV and battery technologies, indicating the strong competition between the hybrid and independent configurations comprising technologies with similar performance characteristics.

14 SOLAR ENERGY↗
DOE OSTI2024

Making Plasticized Polymer Electrolytes Stable Against Sodium Metal for High‐Energy Solid‐State Sodium Batteries

Solid polymer electrolytes based on plastic crystals are promising for solid-state sodium metal (Na 0 ) batteries, yet their practicality has been hindered by the notorious Na 0 -electrolyte interface instability issue, the underlying cause of which remains poorly understood. Here, in this study, by leveraging a model plasticized polymer electrolyte based on conventional succinonitrile plastic crystals, we uncover its failure origin in Na 0 batteries is associated with the formation of a thick and non-uniform solid electrolyte interphase (SEI) and whiskery Na 0 nucleation/growth. Furthermore, we design a new additive-embedded plasticized polymer electrolyte to manipulate the Na 0 deposition and SEI formulation. For the first time, we demonstrate that introducing fluoroethylene carbonate (FEC) additive into the succinonitrile-plasticized polymer electrolyte can effectively protect Na 0 against interfacial corrosion by facilitating the growth of dome-like Na 0 with thin, amorphous, and fluorine-rich SEIs, thus enabling significantly improved performances of Na//Na symmetric cells (1,800 h at 0.5 mA cm −2 ) and Na//Na 3 V 2 (PO 4 ) 3 full cells (93.0 % capacity retention after 1,200 cycles at 1 C rate in coin cells and 93.1 % capacity retention after 250 cycles at C/3 in pouch cells at room temperature). Our work provides valuable insights into the interfacial failure of plasticized polymer electrolytes and offers a promising solution to resolving the interfacial instability issue.

25 ENERGY STORAGE↗
DOE OSTI2024

Designer Fluorescent Redoxmer Self‐Reports Side Reactions in Nonaqueous Redox Flow Batteries

The state of health (SOH) is a critical measure for evaluating and predicting performance of redox flow batteries (RFBs). However, diagnosing SOH of RFBs is often challenging due to the overwhelming complexity of the electrolytes and associated electrochemical reactions. Designing active molecules or redoxmers that can autonomously exhibit property changes upon specific stimuli may provide a viable way for early diagnosis of SOH. Herein, a dimerized redoxmer, DGL-N-CH 3 , was designed and synthesized by linking blue-green fluorescent monomers through a diglycolamide linker. While DGL-N-CH 3 still maintains similar electrochemical behavior and strong fluorescence, we observe a unique side reaction when cycling DGL-N-CH 3 in H-cells, which leads to a side product, NHCH 3 -BzNSN via linker cleavage. Interestingly, NHCH 3 -BzNSN also emits fluorescence but at a longer wavelength. By taking advantage of this unique fluorescent change that corresponds to the growth of NHCH 3 -BzNSN, we successfully established the capacity decay of DGL-N-CH 3 H-cell cycling, exemplifying a proof-of-concept self-reporting redoxmer design towards in situ SOH monitoring.

25 ENERGY STORAGE↗
DOE OSTI2022

Strain-retardant coherent perovskite phase stabilized Ni-rich cathode

The use of state-of-the-art Ni-rich layered oxides (LiNi x Co y Mn 1-x-y O 2 , x > 0.5) as the cathode material for lithium-ion batteries can push the energy and power density to a higher level than is currently available. However, volume variation associated with anisotropic lattice strain and stress that is being developed during lithium (de) intercalation induces severe structural instability and electrochemical decay of the cathode materials, which is amplified further when the battery is operating at a high voltage (above 4.5 V), which is essential for unlocking its high energy. Even after much effort by the research community, an intrinsic strain-retardant method for directly alleviating the continuous accumulation of lattice strain remains elusive. By introducing a coherent perovskite phase into the layered structure functioning as a ‘rivet’, we significantly mitigate the pernicious structural evolutions by a pinning effect. The lattice strain evolution in every single cycle is markedly reduced by nearly 70% when compared with conventional materials, which significantly enhances morphological integrity leading to a notable improvement in battery cyclability. This strain-retardant approach broadens the perspective for lattice engineering to release the strain raised from lithium (de)intercalation and paves the way for the development of high-energy-density cathodes with long durability.

25 ENERGY STORAGE↗
DOE OSTI2020

Expanding the potential of redox carriers for flow battery applications

Here, using theoretical modeling to guide our approach, substituents were selected to improve the negative and positive potentials associated with a representative metal-based redox carrier, a phenyl spaced nickel bispicolinamide complex, [Ni(bpb)], 1. To broaden the cell potential, electron donating groups were selected and installed on the pyridyl moieties, [Ni(bpb-(NMe 2 ) 2 )], 2, while electron withdrawing groups were incorporated on the phenyl linker, [Ni(bpb-R)] (R = –F, –CF 3 , and –NO 2 ), 3–5. Our model predicts an increase of ~300 mV and ~500 mV for the first and second negative waves of Ni(bpb-NMe 2 ), 2, and up to ~330 mV and ~210 mV increase to the first and second positive waves in 3–5. The modeled complexes were synthesized in good yields using a modification of the literature procedure. Due to limited solubility, the differential pulse voltammetry was measured on complexes 2–5 using a drop cast technique. Comparison of the observed and predicted potentials is discussed in acetonitrile (MeCN) and dimethylformamide (DMF) solvents.

25 ENERGY STORAGE↗
DOE OSTI2025

High-Resolution Simulations of Geological CO 2 Injection: Application to the SPE11 Benchmark

Geological carbon sequestration (GCS) will play a critical role in decarbonization and in facilitating the transition to clean energy systems. Because CO 2 is highly mobile, ensuring its safe and permanent injection into subsurface geological formations involves monitoring over larger spatial domains and longer time periods than is typical for hydrocarbon reservoirs. This can benefit from simulation tools capable of modeling key CO 2 trapping mechanisms, particularly those optimized for speed and scalability on high-performance computing systems. Using isothermal versions of the SPE11B and SPE11C benchmark cases, we conduct a mesh refinement study simulating CO 2 injection into kilometer-scale rock formations at centimeter resolution with the GEOS open-source simulation framework. We focus on how mesh refinement improves the accuracy of convective mixing in both 2D and 3D simulations. The computational costs associated with achieving a converged solution highlight the need for predictive upscaling techniques. A systematic performance scaling analysis—including both central processing unit (CPU) and graphics processing unit (GPU) architectures—complements the “Results” section.

Geosciences↗