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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Renewable Energy and Efficiency Technologies in Scenarios of U.S. Decarbonization in Two Types of Models: Comparison of GCAM Modeling and Sector-Specific Modeling

Energy system projections from quantitative models inform actions ranging from short-term and local decisions, such as those about technology and infrastructure deployment, and global and long-term negotiations and targets. Computational limits require model designers to balance coverage and resolution (i.e., breadth versus depth). Some models, such as the Global Change Analysis Model (GCAM), represent all energy sources and uses with less resolution than models that focus on a single sector's energy use. GCAM balances global supply and demand of all energy carriers projecting prices using internal calculations for energy sources and costs of greenhouse gas mitigation while capturing interlinkages between the energy system, water, agriculture and land use, the economy, and the climate. This globally comprehensive model was used to frame the Long-Term Strategy of the United States: Pathways to Net-Zero Greenhouse Gas Emissions by 2050, which the White House released in 2021 and has been used to inform national and global economy-wide climate change mitigation discussions and strategy development for decades. Unlike GCAM, sectoral models focus on a portion of the energy sector and with greater detail and resolution. The Regional Energy Deployment System (ReEDS) electricity-sector model, for example, projects electricity system capacity expansion and operation with high-fidelity representation of emerging technologies for deep decarbonization, such as variable renewable energy and energy storage, and integration of these technologies into the electric grid. The Transportation Energy and Mobility Pathway Options (TEMPO) transportation-sector model enables analysis of household choices, with a focus on adoption, charging, and use of electric vehicles. The Scout buildings-sector model supports detailed consideration of the policies and markets that can accelerate the adoption of electrification and energy conservation measures in buildings. Such sector-specific models are instrumental in informing technology research, sectoral planning strategies, and sector-specific aspects of greenhouse gas mitigation strategies in the United States. The integrated multisector and sector-specific modeling approaches represented by GCAM and these sectoral models are complementary. The integrated multisector approach calculates energy pricing and resource allocation within the model, which is important for consistency when future conditions substantially diverge from current conditions in transformative scenarios. The sector-specific approach facilitates representation of granular details across spatial, temporal, technological, and market dimensions that enable exploration of particular interactions and trade-offs. This report presents the results of recent work to explore the differences and trade-offs between these approaches by comparing GCAM with the sector-specific ReEDS, TEMPO, and Scout models. The report compares both model structures and results, and it addresses their potential relevance and applications.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Master Services Agreement - Flexible Feeder/Distribution System Support: Cooperative Research and Development (Final Report)

PGE will engage NREL on a broad range of projects related to the integration of distributed energy resources (DERs) into the utility's operations. This portfolio of work could include projects focused on DER adoption models, advanced distribution management system (ADMS) and distributed energy management system (DERMS) design, DER dispatch strategy development, and DER valuation framework development. Additional topics could include long-term energy planning, renewable energy, energy efficiency and demand-side management. As well as technology evaluations and design guidance for building retrofits and new construction projects, energy and energy infrastructure planning, policies, and markets (and their analysis), energy storage, energy security and resilience (including energy system-related cybersecurity), transportation and mobility, technology integration analysis. Additionally, other assistance as requested by PGE consistent with NREL’s expertise.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Ion diffusion coefficients in poly(3-alkylthiophenes) for energy conversion and biosensing: role of side-chain length and microstructure

Conductive polymers are promising materials as active elements for energy storage and conversion devices due to mixed ion–electron conduction. The ion diffusion coefficient is a relative measure of the efficacy of ion transport, allowing for comparison between materials and electrochemical conditions. In this work, diffusion coefficients of hexafluorophosphate (PF6–) counterions in poly(3-alkylthiophene) (P3AT) materials are measured as a function of both side-chain length and microstructure using electrochemical impedance spectroscopy (EIS). For semi-crystalline films, the diffusion coefficient is found to be anomalous and nearly independent of applied electrochemical potential. Here, the anomalous behavior of diffusion indicates that spin casting yields compact films with an enthalpic barrier to ion transport, attributed to ionic trapping. Diffusion coefficient values ~10 –11 cm 2 s –1 were measured for all films, indicating interchain spacing, in the absence of strong intermolecular interactions with the electrolyte, is not a viable design strategy to control ion transport. For the prototypical system of poly(3-hexylthiophene), we observe almost no potential dependence in ion transport for regioregular and regiorandom films of comparable molecular weight, with both exhibiting anomalous diffusion. Alternatively, changing the microstructure of poly(3-hexylthiophene) to a mostly amorphous, ion-imprinted structure yields ~500× increase in the diffusion coefficient to ~2 × 10 –8 cm 2 s –1 at 0.8 V vs. Ag/Ag + with behavior closer to ordinary diffusion. Collectively, these results indicate new insight into ion transport in conductive polymers, where ionic trapping effects can be mitigated through electrodeposition protocols over post-synthesis processing (i.e. spin coating).

14 SOLAR ENERGY↗
DOE OSTI2023

Summary of Consolidated Interim Storage Advantages and Disadvantages from an Integrated Systems Perspective from Prior Reports and Studies

The question of whether centralized storage of civilian spent nuclear fuel (SNF) should be part of the federal waste management system as an intermediate step before permanent disposal has been debated for more than four decades. Centralized storage facilities were included as a potential component of the U.S. spent fuel management system in the Nuclear Waste Policy Act of 1982 (NWPA), but these facilities were not identified as being essential. When the NWPA was passed, it was expected that a permanent repository would be available around the turn of the century to meet the commitments that were made to start accepting waste by that time. For a number of reasons, a permanent repository was not available at that stage. This report summarizes the advantages and disadvantages of including an ISF as part of an integrated waste management system that have been identified in numerous analyses of the impacts of a consolidated interim storage facility (ISF), previously discussed as monitored retrievable storage, the form of ISF authorized in the NWPA) by the U.S. Department of Energy (DOE) and independent groups. Storing SNF before disposal is a functional requirement for an integrated waste management system. As described below, the studies reviewed in this report have identified a range of benefits that could be obtained by adding a consolidated ISF to the waste management system, including (1) earlier acceptance of fuel by the federal government, (2) reduction in the number of unintended long-term storage sites, (3) added system flexibility and opportunity for better integration, and (4) near-term development and demonstration of institutional and technical infrastructures for large-scale management of SNF. At the same time, these studies have identified potential drawbacks to deployment of an ISF, including (1) potential adverse impacts on development of a repository, (2) additional transportation of SNF, and (3) a large upfront economic investment to establish the consolidated storage capability. In general, the studies that have considered the positive and negative impacts of consolidated storage most comprehensively have concluded that in light of these considerations, the benefits of including an ISF as part of an integrated waste management system can outweigh any real or perceived disadvantages.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Dose Rate Analysis of the WCS Consolidated Interim Storage Facility

This report describes a confirmatory calculation for a proposed consolidated interim storage facility (CISF) to support the US Nuclear Regulatory Commission’s review of the license application submitted by the Interim Storage Partners. The scope of this report is limited to an assessment of the annual dose from direct radiation associated with Phase 1 of the Waste Control Specialists (WCS) CISF and the determination of the minimum controlled area boundary based on the 10 CFR 72.104 limit of 25 mrem annual dose to the whole body. The confirmatory dose rate calculations used the source term and shielding calculation capabilities of the SCALE 6.2.3 computer code system. The calculation method employed in the confirmatory calculations uses a detailed Monte Carlo radiation transport simulation from source to dose rate. This method differs from the two-step method used in the safety analysis report (SAR), which requires determination of the photon and neutron energy and angular distributions on the cask external surface and then the use of this surface source in a new radiation transport calculation to determine dose rate as a function of distance from the storage facility. A simulation was made using the complete site geometry (all casks present) but with only one cask containing source, and a total of 467 independent calculations were performed to obtain the dose rate maps produced by each storage cask. Basic input data and assumptions used in the SAR (e.g., cask design parameters and design basis assembly characteristics) were used in this confirmatory calculation for consistency with the SAR. Local atmospheric conditions for skyshine calculations were simulated using US standard atmosphere data, which describe average air temperature, pressure, and density as a function of altitude. The determined minimum required distances from the WCS Phase 1 CISF to a contour defined by the 25 mrem annual dose limit were approximately 623 m (0.387 miles) in the N-NE direction, 594 m (0.369 miles) in the SSW direction, and 533 m (0.331 miles) in the E-SE direction and the W-NW direction. The annual dose results of the confirmatory calculation are in relatively good agreement with the annual dose values presented in the WCS SAR. The annual dose produced by the Phase 1 CISF at the nearest site boundary, 0.75 miles away from the CISF, was estimated by this study to be approximately 6.02E-02 ± 2.0E-04 mrem, which is significantly smaller than the 25 mrem annual dose limit provided in 10 CFR 72.104. The SAR annual dose rate value for the nearest site boundary was 7.52E-2 mrem, which included 7.73E-03 mrem due to postulated leakage of the FO-, FC-, and FF-canisters. A comparison with the dose rate values reported in the SAR for 16 detector locations, D1 through D16, on the protected area boundary is also included in this report. This comparison shows that the SAR determined higher annual dose values for detectors D1 through D14 by 12% to 45% and lower annual dose values for detectors D15 and D16 by 18% and 8%, respectively, as compared with this ORNL confirmatory calculation. Sensitivity studies have been performed to support a comprehensive review of the application. In these studies, the effects on dose rate of the modeled air volume, density, and humidity were analyzed. The sensitivity calculations showed that the air volume used in the Monte Carlo simulations was adequate and that a larger air volume would not further increase the dose rate due to skyshine contributions. The sensitivity analysis showed that simulation of local atmospheric conditions is important for the accuracy of dose rate estimates at large distances from the facility. Air humidity was demonstrated to have negligible effects on dose rate values for the simulated local atmospheric conditions.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2023

Emerging investigator series: kinetics of diopside reactivity for carbon mineralization in mafic–ultramafic rocks

The ongoing use of fossil fuels to supply modern energy demands has necessitated research on combating carbon dioxide (CO 2 ) emissions and climate change. Carbon storage via mineral trapping in basalt and related rocks is a promising strategy. However, mineralization rates depend on the variable minerology that makes up these rock formations. Diopside (CaMgSi 2 O 6 ) is a common pyroxene mineral in ultramafic and mafic rocks including basalt, but relatively little work has been done to understand its carbon mineralization kinetics using hydrated supercritical CO 2 , which induces the formation of reactive nanoscale interfacial water films. Here, in situ XRD experiments at 50–110 °C and 90 bar indicate that diopside transforms into a myriad of Mg/Ca carbonates, including huntite [Mg 3 Ca(CO 3 ) 4 ] and very high magnesium calcite (VHMC, i.e., protodolomite). Through ex situ characterization, we were able to constrain reaction pathways for the dissolution–precipitation transformation process including metastable intermediate precipitates. Experiments performed at variable temperatures enabled Avrami-derived rate constants and an apparent activation energy of 97 ± 16 kJ mol –1 , implying the dissolution of diopside is the rate-limiting step. Density functional theory (DFT) calculations, used to gain molecular insight into the surface stability of the diopside during dissolution, suggest that exposed calcium cations are susceptible to dissolution when put in contact with water given their coordination environment. The collective results point to the high CO 2 mineralization potential of diopside in basalts, which could help guide parameterization of reactive transport models needed to design and permit commercial-scale subsurface carbon storage operations.

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

Thermal Integration of DETAIL Systems

A thermal connection between the Microreactor AGile Non-nuclear Experimental Testbed (MAGNET) and the thermal energy distribution system (TEDS) has been a key part of the Dynamic Energy Transport and Integration Laboratory (DETAIL) plan since the development of the Integrated Energy Systems Roadmap in 2020. This connection provides an expanding demonstration capability for integrated system operations. The thermal connection between MAGNET and TEDS required the selection of a heat exchanger and valves to isolate flow. Research staff within the NEET Crosscutting Technology Development program selected equipment after receiving proposals from multiple vendors. A helical coil heat exchanger from Graham Corporation was selected for its small volume relative to its heat transfer surface area to fit in the limited space available. Triple offset butterfly valves with pneumatic actuators from Flowserve were selected to isolate and/or control flow of the hot gas through the heat exchanger. Staff from Idaho National Laboratory’s (INL) Facilities and Site Services Engineering department designed the piping and structural support. A mechanical construction firm was contracted to install the system. This report documents the design and construction of this thermal connection.

25 ENERGY STORAGE↗
DOE OSTI2020

Improving the bulk gas transport of Fe-N-C platinum group metal-free nanofiber electrodes via electrospinning for fuel cell applications

To overcome transport limitations associated with thicker platinum group metal-free (PGM-free) electrodes, it's essential to investigate and tailor alternative electrode architectures to maximize the bulk electrode transport properties, whilst not significantly impeding electrocatalyst active site accessibility and electrode proton resistance. In this work, PGM-free nanofiber electrode mats, prepared by electrospinning a mixture of pyrolyzed Fe-N-C catalyst, Nafion ionomer and a carrier polymer Poly Acrylic acid (PAA), were compared to traditionally prepared electrodes. The morphological properties and elemental distribution of the fabricated nanofiber electrodes showed that the exterior surface of the PGM-free nanofibers was conformally covered with a thin ionomer film. Electrochemical diagnostics performed utilizing cyclic voltammetry, electrochemical impedance spectroscopy (EIS) and H 2 -limiting current measurements, revealed an increase in electric double layer capacitance, reduction in electrode proton transport and a significant improvement in bulk-electrode gas transport properties for the nanofiber electrodes, supporting the observed performance increase from electrochemical polarization data obtained in H 2 -O 2 /Air fuel cells. At 100% RH in H2/Air, the power density of the nanofiber electrodes increased ca. 50% vs. the traditionally prepared electrodes (ca. 260 vs 175 mW cm -2 ), which was attributed to a less tortuous molecular diffusion pathway and an associated reduction in the pressure dependent and independent gas transport resistances in the nanofiber electrodes.

25 ENERGY STORAGE↗
DOE OSTI2025

Revealing the roles of the solid–electrolyte interphase in designing stable, fast-charging, low-temperature Li-ion batteries

Designing the solid–electrolyte interphase (SEI) is critical for stable, fast-charging, low-temperature Li-ion batteries. Fostering a “fluorinated interphase,” SEI enriched with LiF, has become a popular design strategy. Although LiF possesses low Li-ion conductivity, many studies have reported favorable battery performance with fluorinated SEIs. Such a contradiction suggests that optimizing SEI must extend beyond chemical composition design to consider spatial distributions of different chemical species. In this work, we demonstrate that the impact of a fluorinated SEI on battery performance should be evaluated on a case-by-case basis. Sufficiently passivating the anode surface without impeding Li-ion transport is key. We reveal that a fluorinated SEI containing excessive and dense LiF severely impedes Li-ion transport. In contrast, a fluorinated SEI with well-dispersed LiF (i.e., small LiF aggregates well mixed with other SEI components) is advantageous, presumably due to the enhanced Li-ion transport across heterointerfaces between LiF and other SEI components. An electrolyte, 1 M LiPF 6 in 2-methyl tetrahydrofuran (2MeTHF), yields a fluorinated SEI with dispersed LiF. This electrolyte allows anodes of graphite, μSi/graphite composite, and pure Si to all deliver a stable Coulombic efficiency of 99.9% and excellent rate capability at low temperatures. Pouch cells containing layered cathodes also demonstrate impressive cycling stability over 1,000 cycles and exceptional rate capability down to −20 °C. Through experiments and theoretical modeling, we have identified a balanced SEI-based approach that achieves stable, fast-charging, low-temperature Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Realizing high-capacity all-solid-state lithium-sulfur batteries using a low-density inorganic solid-state electrolyte

Abstract Lithium-sulfur all-solid-state batteries using inorganic solid-state electrolytes are considered promising electrochemical energy storage technologies. However, developing positive electrodes with high sulfur content, adequate sulfur utilization, and high mass loading is challenging. Here, to address these concerns, we propose using a liquid-phase-synthesized Li 3 PS 4 -2LiBH 4 glass-ceramic solid electrolyte with a low density (1.491 g cm −3 ), small primary particle size (~500 nm) and bulk ionic conductivity of 6.0 mS cm −1 at 25 °C for fabricating lithium-sulfur all-solid-state batteries. When tested in a Swagelok cell configuration with a Li-In negative electrode and a 60 wt% S positive electrode applying an average stack pressure of ~55 MPa, the all-solid-state battery delivered a high discharge capacity of about 1144.6 mAh g −1 at 167.5 mA g −1 and 60 °C. We further demonstrate that the use of the low-density solid electrolyte increases the electrolyte volume ratio in the cathode, reduces inactive bulky sulfur, and improves the content uniformity of the sulfur-based positive electrode, thus providing sufficient ion conduction pathways for battery performance improvement.

25 ENERGY STORAGE↗
DOE OSTI2020

Compensation Between Poleward Energy Transports in the Ocean and Atmosphere. Final report

Equator-to-pole energy transport by the ocean and atmosphere is a fundamental constraint on the Earth's climate. In his 1964 seminal paper, Jacob Bjerknes suggested that if the top-of-the atmosphere fluxes and the ocean heat storage do not vary substantially, which is a reasonable assumption on long time scales, the total energy transport by the climate system would not vary much either. This implies that any large anomalies of oceanic and atmospheric energy transports should be equal and opposite. Despite its fundamental importance in understanding the climate system, this hypothesis, the so-called Bjerknes compensation, has been tested by only a limited number of studies. The goal of our project is to investigate the degree of compensation in poleward energy transports by the atmosphere and ocean and its dependence on the time scale, latitude and background climate primarily based on a large suite of the Community Earth System Model version 1 (CESM1) simulations to test the Bjerknes compensation hypothesis. Our particular emphases are to understand: (1) robustness of the degree of the compensation across the various simulations with differing parameterizations and initial conditions, (2) the competing role of atmosphere-ocean couplings through the momentum flux and buoyancy flux in enabling or deterring the compensation, and (3) the role of compensation in the leading modes of variability in the atmosphere and ocean

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Data requirements for improving the Quantitative Risk Assessment of liquid hydrogen storage systems

Quantitative Risk Assessment (QRA) supports the development of risk-informed safety codes and standards which are employed to enable the safe deployment of hydrogen technologies essential to decarbonize the transportation sector. System reliability data is a necessary input for rigorous QRA. Here, the lack of reliability data for bulk liquid hydrogen (LH 2 ) storage systems located on site at fueling stations limits the use of QRAs. In turn, this hinders the ability to develop the necessary safety codes and standards that enable worldwide deployment of these stations. Through a QRA-based analysis of a LH 2 storage system, this work focuses on identifying relevant scenario and probability data currently available and ascertaining future data collection requirements regarding risks specific to liquid hydrogen releases. The work developed consists of the analysis of a general bulk LH 2 storage system design located at a hydrogen fueling station. Failure Mode and Effect Analysis (FMEA) and traditional QRA modeling tools such as Event Sequence Diagrams (ESD) and Fault Tree Analysis (FTA) are employed to identify, rank, and model risk scenarios related to the release of LH 2 . Based on this analysis, scenario and reliability data needs to add LH 2 -related components to QRA are identified with the purpose of improving the future safety and risk assessment of these systems.

08 HYDROGEN↗
DOE OSTI2024

Coupled Transport, Reactivity, and Mechanics in Fractured Shale Caprocks

Abstract Shales are low‐permeability caprocks that confine fluid, such as CO 2 , nuclear waste, and hydrogen, in storage formations. Stress‐induced fractures in shale caprocks provide pathways for fluid to leak and potentially contaminate fresh water aquifers. Fractured shales are also increasingly considered as resources for CO 2 sequestration, enhanced geothermal, and unconventional energy recovery. Injecting reactive fluids into shales introduces chemical disequilibrium, causing an onset of a series of dissolution, precipitation, and fines mobilization mechanisms. The reactions have rapid kinetics and significant impact on porosity and permeability; consequently, flow and storage properties of caprocks. While previous research has explored the separate effects of these reactions, this study aims to uncover their simultaneous occurrence and collective influence. This study unveils these highly coupled transport and reactivity mechanisms by tracking and visualizing the reaction‐induced alterations in the matrix, microcracks, and fractures of shales over time. We conducted brine injection experiments sequentially at pH 4 and 2 in a naturally fractured Wolfcamp shale sample while simultaneously imaging the dynamic processes using X‐ray computed tomography (CT). CT images are validated by finer resolution images obtained using micro‐CT and scanning electron microscopy. We also tracked the sample permeability and fluid chemistry using brine permeability and inductively coupled plasma mass spectrometry, respectively. Findings show that fluid primarily flowed through fractures, dissolving reactive minerals and mobilizing fines on fracture surfaces. Dissolution of fracture asperities under confining stress resulted in the closing of fractures. Clogging in narrow fracture pathways, caused by fines accumulation, diverted fluid flow into matrix pores.

58 GEOSCIENCES↗
DOE OSTI2023

Multi-layered Energy Management Framework for Extreme Fast Charging Stations Considering Demand Charges, Battery Degradation, and Forecast Uncertainties

To achieve a cost-effective and expeditious charging experience for extreme fast charging station (XFCS) owners and electric vehicle (EV) users, the optimal operation of XFCS is crucial. It is however challenging to simultaneously manage the profit from energy arbitrage, the cost of demand charges, and the degradation of a battery energy storage system (BESS) under uncertainties. This paper, therefore, proposes a multi-layered multi-time scale energy flow management framework for an XFCS by considering long- and short-term forecast uncertainties, monthly demand charges reduction, and BESS life degradation. In the proposed approach, an upper scheduling layer (USL) ensures the overall operation economy and yields optimal scheduling of the energy resources on a rolling horizon basis, thereby considering the long-term forecast errors. A lower dispatch layer (LDL) takes the short-term forecast errors into account during the real-time operation of the XFCS. Per the latest research, monthly demand charges can be as high as 90% of the total monthly bills for EV fast charging stations; to this end, this paper takes the first attempt at the reduction of demand charges cost by considering the trade-off between the energy cost and monthly demand charges. Contrasting literature, this work allocates an energy reserve in the BESS stored energy to deal with the impact of short-term forecast errors on the optimized real-time operation of the XFCS. Moreover, degradation modeling considers the trade-off between short-term benefits and long-term BESS life degradation. As a result, case studies and a comparative analysis prove the efficacy of the proposed framework.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Characterization and Understanding of Thermal Transport in Stationary and Moving Particle Beds for Concentrating Solar Power

Concentrating solar power (CSP) coupled with thermal energy storage (TES) is being considered as an appealing solution to deliver stable, dispatchable, and inexpensive electricity generation from renewable solar energy. The heat from the HTF is stored in a TES system that is significantly less expensive and more scalable than electrochemical storage, enabling electricity generation when the sunlight is unavailable. The general concentrating solar thermal technologies are being pushed to higher temperature for higher efficiency and lower cost in a diverse range application in electricity generation (in CSP), industrial heating, and thermochemical fuel productions. Inert and abundant solid particles are becoming increasingly more important for these emerging applications. Heat transfer in both stationary and moving particle beds have been studied for many decades, revealing a great deal of insights on the mechanisms. Yet, there are still several unresolved problems from both fundamental understanding and technological applications points of view. In this Chapter, we will attempt to provide an up-to-date picture of thermal transport in stationary and moving particle beds. In both cases, we will review historical and contemporary developments in the theoretical, computational, and experimental aspects of heat transfer and related behaviors in particle beds. Here, we will discuss both the advancements and limitations of the existing studies and point to future developments towards deeper fundamental understandings and better engineering applications.

14 SOLAR ENERGY↗
DOE OSTI2025

Models and Measurements Quantify Photon Recycling, Charge-Carrier Diffusion and Photon Scattering Contributions to Photoluminescence in InP Nanowire Arrays

Nanowire arrays present many unique advantages for solar-to-chemical energy conversion. One possible advantage is that photon recycling between neighboring nanowires has the potential to increase solar energy conversion efficiencies. Here, in this work, we explore three underlying mechanisms of optical and electronic coupling between neighboring nanowires─incident photon scattering, photon recycling, and charge-carrier transport from the photoexcited nanowire to the neighboring nanowire via the underlying substrate─using single nanowire-level microscopy and spectroscopy measurements. We present a comprehensive analysis of light absorption and emission of a single nanowire at open circuit, and subsequent re-absorption and re-emission by a neighboring nanowire. We developed a novel correlated single nanowire microspectroscopy and widefield imaging methodology to spatially resolve photon communication pathways between neighboring nanowires and selectively image re-emitted and reflected photons. We developed unique multiphysics models to couple wave optics and semiconductor photophysics to especially isolate contributions from photon recycling and electronic transport to photon emission from neighboring nanowires. By systematically varying the morphologies of the nanowires modeled, we identified pathways to maximize photon recycling between neighboring nanowires. We concluded that the measured photoluminescence is more strongly influenced by the diffusion of charge carriers as compared to photon recycling in materials with moderate-to-large charge-carrier mobilities (>10 cm 2 V –1 s –1 ), and that photon recycling dictates photoluminescence intensity only when the charge-carrier mobility is low (<1 cm 2 V –1 s –1 ). The experimental and simulation platforms developed herein for photon management strategies can be leveraged by the semiconductor photocatalysis community to enhance solar-to-chemical conversion efficiencies in semiconductor nanowire arrays.

25 ENERGY STORAGE↗
DOE OSTI2022

Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti 3 C 2 MXenes

Protons display a high chemical activity and strongly affect the charge storage capability in confined interlayer spaces of two-dimensional (2D) materials. As such, an accurate representation of proton dynamics under confinement is important for understanding and predicting charge storage dynamics in these materials. While often ignored in atomistic-scale simulations, nuclear quantum effects (NQEs), e.g., tunneling, can be significant under confinement even at room temperature. Here, using the thermostatted ring polymer molecular dynamics implementation of path integral molecular dynamics (PIMD) in conjunction with the ReaxFF force field, density functional tight binding (DFTB), and NequIP neural network potential simulations, we investigate the role of NQEs on proton and water transport in bulk water and aqueous electrolytes under confinement in Ti 3 C 2 MXenes. Although overall NQEs are relatively small, especially in bulk, we find that they can alter both quantitative values and qualitative trends on both proton transport and water self-diffusion under confinement relative to classical MD predictions. Therefore, our results suggest the need for NQEs to be considered to simulate aqueous systems under confinement for both qualitative and quantitative accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ultra-thick three-dimensional interpenetrating graphene electrode architectures for high volumetric density energy storage

For electrochemical energy storage, increasing the electrode thickness is an effective approach to achieving higher energy density from a given material. However, this often compromises ion transport, leading to diminished performance. Here, in this study, we present a novel platform for fabricating complex 3D interpenetrating electrode structures via photo-polymerization 3D printing, integrated with computational structural optimization for energy storage. The platform employs an acrylate resin system infused with graphene oxide (GO), enabling high-fidelity printing of optimized porous structures and facilitating efficient electron and ion transport in ultra-thick electrodes. The optimized 3D layouts substantially enhance energy and power densities compared to conventional configurations, ensuring superior material utilization and minimal ohmic losses. Supercapacitors fabricated using this approach achieved an exceptional energy density of 4.7 Wh L−1 at a power density of 1689.0 W L−1, surpassing traditional designs. This work underscores the transformative role of structural optimization in advancing electrochemical performance and establishes a versatile pathway for developing next-generation energy storage systems with exceptional efficiency and functionality.

Wang, Zhen [University of California, Berkeley, CA↗