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At least 937 records · Page 52

Bridging the length scales in ionic separations via data-driving machine learning

We pursued a data science driven machine learning (ML) approach that blended molecular scale attributes informed from molecular dynamics (MD) simulation and materials properties to the selectivity and energy efficiency in targeted ionic separations using electric fields. The model mixtures investigated for ionic separations are pH sensitive and include organic acids, silica and boron, transition metals, such as copper and chromium. There were two major research thrusts of this project. Firstly, we investigated surrogate models and deep learning that relate material chemistries and structures to selective transport of ionic species under applied electric fields. Secondly we investigated how the bipolar junction interfacial design and water dissociation catalyst in bipolar membranes affect reverse bias polarization behavior and pH modulation in deionization platforms as a function of the platform operating parameters (e.g., cell voltage, residence time, and salt feed concentration). As a result of this work, we also were able to start a new direction, namely ML models for molecular design of surfactants.

36 MATERIALS SCIENCE↗

Overview of the Electrification of Transportation in Hawaii

This document is a summary of electric vehicle (EV) experiences in Hawaii. It is meant to be informative but does not present any new technical analysis except for the development of key lessons learned that could be applied in similar contexts. The electrification of transportation is essential for Hawaii's energy goal. An electrification of transportation strategy complements other energy policy goals, increases clean energy impacts, and provides customer value. By the end of 2020, there were over 12,000 EVs registered in Hawaii (about 1 percent of all cars). That number is expected to grow, based on the results from recent surveys and studies in Hawaii. Surveys pointed out the need for more charging stations, especially in places where people do business or park for long periods of the day. Participation in controlled charging programs should have attractive incentives since a majority of EV owners would not be willing to interrupt their EV charging for demand response. Various studies have confirmed the EV potential in Hawaii. For example, the JUMPSmart Maui demonstration project, a public-private partnership with Japan, helped to establish the EV charging station infrastructure in Maui and provided important information about charging behaviors. A critical backbone study commissioned by the utility recommended that 3,600 public chargers be installed by 2030 on the five islands, which confirms the need for infrastructure improvements expressed in earlier surveys. The process that emerged in Hawaii can be an example to other locations, which could heed the lessons from Hawaii's EV experiences: The importance of an overarching energy goal/objective based on a shared vision; planning and pilot projects; a strategic plan (roadmap) leveraging on initial experiences; evaluation of the effectiveness/success of actions; fine-tuning as needed; close regulatory oversight and stakeholder participation.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Analyzing School Bus Electrification in Richmond, Virginia

School buses are an essential component of the transportation infrastructure, serving as a lifeline for students across the globe. However, the widespread use of diesel school buses has raised concerns about the health impact on millions of students exposed to harmful emissions daily. Recognizing this issue, school districts worldwide are urgently seeking cleaner energy alternatives. Electric school buses emerge as an environmentally friendly and sustainable option, fostering a healthier environment for both students and communities. However, school bus electrification faces the challenges of high upfront cost, cumbersome charging management, and constraints from power grids. To help school bus operators address those challenges, this study presents a data-driven analysis for school bus electrification. This study considered a real-world school bus system in Richmond, VA, and developed a mathematical programming model to analyze the system design, charging strategies, and charging load profiles for the electrification scenario. The study evaluated different charging strategies based on model outcomes, aiming to optimize efficiency and effectiveness. Ultimately, this research generated electric school bus charging demand profiles under various scenarios, shedding light on the feasibility and implications of transitioning to electric-powered school buses.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Isoreticular Linker Substitution in Conductive Metal–Organic Frameworks with Through‐Space Transport Pathways

Abstract The extension of reticular chemistry concepts to electrically conductive three‐dimensional metal–organic frameworks (MOFs) has been challenging, particularly for cases in which strong interactions between electroactive linkers create the charge transport pathways. Here, we report the successful replacement of tetrathiafulvalene (TTF) with a nickel glyoximate core in a family of isostructural conductive MOFs with Mn 2+ , Zn 2+ , and Cd 2+ . Different coordination environments of the framework metals lead to variations in the linker stacking geometries and optical properties. Single‐crystal conductivity data are consistent with charge transport along the linker stacking direction, with conductivity values only slightly lower than those reported for the analogous TTF materials. These results serve as a case study demonstrating how reticular chemistry design principles can be extended to conductive frameworks with significant intermolecular contacts.

Xie, Lilia S.↗

Phase Diagram, Melt Growth and Characterization of Cd0.8Zn0.2Te Crystals for X-Ray Detector

In this study, the solidus curve of the Cd0.8Zn0.2Te homogeneity range was constructed from the partial pressure measurements by optical absorption technique which provided the information of the melt growth parameters to process crystals with the required electrical resistivity. The melt growth of Cd0.8Zn0.2Te crystals were then processed by directional solidification under controlled Cd overpressure. During the growth experiments, several procedures have been developed to improve the crystalline quality: (1) minimizing the contamination of impurities (2) improving the structural defects and (3) minimizing the Te-precipitates within the grown crystals to enhance charge transport properties. Additionally, the thermal conductivity, electrical conductivity, and Seebeck coefficient of a vapor-grown CdTe and two melt-grown Cd0.8Zn0.2Te crystals were measured between 190oC and 780oC to provide an in-depth understanding of the thermal and electrical conduction mechanisms of the crystals as well as the prospect of its thermoelectric applications.

x-ray detector↗

Electric light-duty vehicles have decarbonization potential but may not reduce other environmental problems

Electric vehicles are promoted as ‘clean’ technologies and offer promising reductions in transportation emissions. Nevertheless, their environmental benefits critically depend on the local electricity grid mix and the type of emission being considered. Here, we conduct a comparative life cycle assessment of the four dominant light-duty vehicle categories at both the global scale and in three representative countries: Norway, the US, and China. By analyzing different environmental indicators, particularly global warming potential and respiratory effects, and quantifying related parametric uncertainties, we reveal that the advantages of electric vehicles vary across these regions and across environmental impact types. While electric vehicles offer considerable decarbonization potential as the grid mix becomes cleaner, they might not mitigate other environmental impacts, such as increased respiratory effects on rural, low-income communities. Our results support stakeholders in identifying environmentally friendly vehicle and policy options while considering multiple factors, and emphasize the importance of tailored approaches over one-size-fits-all solutions in sustainable transportation.

33 ADVANCED PROPULSION SYSTEMS↗

A rapid embodied carbon assessment tool for priority materials

Embodied carbon limits within building materials are a driving factor in global trade, generating new research and analysis tools in industry. These product assessments, which require utilizing life-cycle assessment (LCA) across broad supply chains, can be expensive, time and data-intensive, and subject to significant variations. Existing methods and tools, such as specific environmental product declarations, typically do not capture these variations and dynamics in supply and manufacturing. Moreover, models and tools must enable stakeholders to assess customized supply chains and future scenarios. In this study, we present the Rapid Embodied Carbon Assessment and Target-setting for Emissions-intensive Materials (REDuCE) tool for building materials. We developed a tool that allows users to select production technologies, transportation mode and distances, concrete carbonation, fuel sources, and regional electricity mixes to supply customization for cement and concrete produced and consumed in California. We generated and integrated a material demand model using residential building stock projections. We provide the user with a wide range of mitigation alternatives through low-carbon production pathways, material use efficiency, transportation modes, and projected electricity grid mixes. In a case study application through four mitigation scenarios, we find emission savings up to 80% by maximizing user mitigation alternatives, primarily driven by reductions in material use intensities. This work represents a foundation for expanding LCA and embodied carbon tools to better enable stakeholders to rapidly and accurately assess customized supply chains while meeting trade requirements.

building materials↗

Direct Visualization of Current-Stimulated Oxygen Migration in YBa 2 Cu 3 O 7–δ Thin Films

The past years have witnessed major advancements in all-electrical doping control on cuprates. In the vast majority of cases, the tuning of charge carrier density has been achieved via electric field effect by means of either a ferroelectric polarization or using a dielectric or electrolyte gating. Unfortunately, these approaches are constrained to rather thin superconducting layers and require large electric fields in order to ensure sizable carrier modulations. In this work, we focus on the investigation of oxygen doping in an extended region through current-stimulated oxygen migration in YBa 2 Cu 3 O 7–δ superconducting bridges. The underlying methodology is rather simple and avoids sophisticated nanofabrication process steps and complex electronics. Here, a patterned multiterminal transport bridge configuration allows us to electrically assess the directional counterflow of oxygen atoms and vacancies. Importantly, the emerging propagating front of current-dependent doping δ is probed in situ by optical microscopy and scanning electron microscopy. The resulting imaging techniques, together with photoinduced conductivity and Raman scattering investigations, reveal an inhomogeneous oxygen vacancy distribution with a controllable propagation speed permitting us to estimate the oxygen diffusivity. These findings provide direct evidence that the microscopic mechanism at play in electrical doping of cuprates involves diffusion of oxygen atoms with the applied current. The resulting fine control of the oxygen content would permit a systematic study of complex phase diagrams and the design of electrically addressable devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Design Rules for Open-Shell Molecular Wires: Insights from Correlated Many-Body Transport

Open-shell π-conjugated systems have emerged as promising molecular wires that can sustain unusually high low-bias conductance over tens of nanometers. However, predictive design rules remain limited because near-degeneracy and spin polarization give rise to correlated electronic states that are not reliably captured by standard density functional theory and Landauer transport descriptions. Here, we establish physically transparent design rules for long-range, weakly length-dependent charge transport based on the interplay between bond-length alternation and electron–electron interactions. Using a fully correlated transport framework that combines density matrix renormalization group calculations with nonequilibrium Green’s function embedding, we show that weak dimerization maintains spatially extended edge states, while moderate on-site interaction stabilizes open-shell character without excessively separating transport-relevant resonances. This balance yields zero-bias transmission that is largely insensitive to molecular length, providing a route to connect chemically tunable structure to correlated transport beyond mean-field descriptions.

Charge transport↗

Van Allen Probes Observations of Magnetic Field Dipolarization and Its Associated O+ Flux Variations in the Inner Magnetosphere at L 6.6

We investigate the magnetic field dipolarization in the inner magnetosphere and its associated ion flux variations, using the magnetic field and energetic ion flux data acquired by the Van Allen Probes. From a study of 74 events that appeared at L= 4.5-6.6 between 1 October 2012 and 31 October 2013, we reveal the following characteristics of the dipolarization in the inner magnetosphere: (1) its time scale is approximately 5 min; (2) it is accompanied by strong magnetic fluctuations that have a dominant frequency close to the O+ gyrofrequency; (3) ion fluxes at 20-50 keV are simultaneously enhanced with larger magnitudes for O+ than for H+; (4) after a few minutes of the dipolarization, the flux enhancement at 0.1-5 keV appears with a clear energy-dispersion signature only for O+; and (5) the energy-dispersed O+ flux enhancement appears in directions parallel or antiparallel to the magnetic field. From these characteristics, we discuss possible mechanisms that can provide selective acceleration to O+ ions at > 20 keV. We conclude that O+ ions at L= 5.4-6.6 undergo nonadiabatic local acceleration caused by oscillating electric field associated with the magnetic fluctuations and/or adiabatic convective transport from the plasma sheet to the inner magnetosphere by the impulsive electric field. At L= 4.5-5.4, however, only the former acceleration is plausible. We also conclude that the field-aligned energy-dispersed O+ ions at 0.1-5 keV originate from the ionosphere and are extracted nearly simultaneously to the onset of the dipolarization.

Magnetosphere↗

Can strong substorm-associated MeV electron injections be an important cause of large radiation belt enhancements?

It has become well-established that strong outer radiation belt enhancements are due to wave-driven electron energization by whistler-mode chorus waves. However, in this study, we examine strong MeV electron injections on 10 July 2019 and find substantial evidence that such injections may be a crucial contributor to outer radiation belt enhancement events. For such an examination, it is essential to precisely separate temporal flux changes from spatial variations observed as Van Allen Probes move along their orbits. Employing a new “hourly snapshot” analysis approach, we discover unprecedented details of electron flux evolutions that suggest that for this event, the outer belt enhancement was not continuous but instead intermittent, mostly composed of 4 large discrete injection-driven flux increases. The injections appear as sharp flux increases when observed near apogee. Otherwise, by comparing hourly snapshots for different times, we infer injections and infer temporally stable fluxes between injections, despite strong and continuous chorus emission. The fast and intermittent electron flux growth successively extending earthwards implies cumulative outer belt enhancement via a series of repetitive inward transport associated with injection-induced electric fields.

79 ASTRONOMY AND ASTROPHYSICS↗

Grid-Integrated Production of Fischer-Tropsch Synfuels from Nuclear Power

Idaho National Laboratory (INL) investigates the relative economic profitability of an integrated energy system (IES) coupling an NPP with a synfuel production process at selected case study locations across the United States. In the synfuel IES, a high-temperature steam electrolysis (HTSE) plant is thermally and electrically coupled with an NPP to produce zero-carbon hydrogen. The synthetic fuel is produced from this H 2 combined with a CO 2 supply using the reverse water gas shift process followed by the Fischer-Tropsch (FT) reaction. This analysis considers a system in which the CO 2 is sourced from regional CO 2 emitters via the construction and operation of pipeline-based CO 2 supply networks. Locating the FT plant at the same site as the NPP and HTSE plants enables the NPP to provide zero-carbon heat and power to the HTSE plant and zero-carbon power to the FT plant as well as avoid the requirement for long-distance H 2 product transport from the HTSE plant to the FT plant. Hydrogen storage is used to enable the NPP to dispatch power to the electrical grid (instead of the HTSE plant) when grid demand increases, thus enabling the FT plant to continue to operate in a steady-state production mode. The ability to cease hydrogen production for several hours within each day enables the NPP to provide power to the grid to balance the electricity market during peak periods and maximize revenues for the nuclear synfuel IES. The FT process design considered has a 99% carbon conversion efficiency. The use of nuclear energy and nuclear energy-derived hydrogen enables synfuel production to achieve this high level of carbon utilization. Additionally, the life-cycle carbon emissions of the nuclear-based synfuel production process are very low, with WTW emissions of approximately 25 gCO 2 e/MJ, including steam credits (generated from FT process excess heat), and approximately 7 gCO 2 e/MJ, if steam credits are excluded. This compares favorably with the WTW emissions of 90.5 gCO 2 e/MJ for a compression-ignition, direct injection (CIDI) vehicle with a fuel economy of 31.6 miles per gallon gasoline equivalent (MPGGE), using low-sulfur diesel produced using conventional petroleum production and refining processes. Several NPPs in various regions of the U.S. are considered as case study analyses. Supply locations and transportation via pipeline of the CO 2 feedstock to the NPP site are analyzed through the National Energy Technology Laboratory (NETL) CO 2 Transport Cost model. The team finds that the amount of CO 2 generated by different sectors is sufficient for the synfuel production process at all locations considered. The CO 2 transportation costs are functions of the distance of the source to the NPP location, the CO 2 capture cost at the source, and the quantity of CO 2 transported. Historical electricity prices for the NPP case study locations are collected and analyzed. Monthly average prices, price range, and duration of negative-price periods vary among these locations. For each location, an auto-regressive moving average (ARMA) model is trained on historical electricity price data. ARMA validation is done to ensure the synthetic price distributions represent one of historical prices with high fidelity. Synthetic time series from these ARMA models are used in a coupled dispatch and system optimization in the Holistic Energy Resource Optimization Network (HERON) to compute the differential net present value (NPV) of the IES. The team finds that this econometric is positive, ranging from $14M–1.3bn (2020) depending on the location. The optimal synfuel IES configuration to obtain this increase in NPV often maximizes the size of the synfuel production process with regards to the size of the NPP. However, the team shows that the NPP still plays a stabilizing role for the grid: In periods of high prices and high loads, more electricity from the NPP is sent to the grid. A high variability of electricity prices and extreme maximum prices tend to drive up electricity production. While it requires significant investment, the synfuel IES could increase the economic profitability for the existing fleet of LWRs across the country while still maintaining the grid stabilizer role of NPPs. During its lifetime, the main costs for the nuclear synfuel IES are the carbon feedstock transportation costs, followed by the capital expenses (CAPEX) and operation and maintenance (O&M) costs while the revenue comes first from the IRA H 2 production tax credit (PTC) and then from the sales of synfuel products. The profitability of the synfuel IES is most sensitive to the value of the hydrogen PTC and the synfuel products as well as the cost of the carbon feedstock, highlighting the importance of governmental incentives regarding hydrogen, carbon emissions, and synfuel in driving the deployment of future nuclear synfuel IESs.

08 HYDROGEN↗

Transportation Energy: A Comparison Including and Excluding Upstream Energy

Thirty-eight editions of the Transportation Energy Data Book (Data Book) have been published since the report began in 1976. It was designed as a desk-top reference of statistics and information that characterize transportation activity. The most recent Data Book, edition 38, has 226 tables and 70 figures in the body of the report, with an additional 51 tables in appendices. One of the most-often used tables in the Data Book is referred to by the authors as “the big energy table.” It has transportation energy use in British thermal units (Btu) by mode and fuel type. The data are compiled from about 20 different sources and combined to create a detailed picture of transportation energy use. From the first edition to edition 35 of the Data Book, electricity use in the big energy table was converted from the original kilowatt-hours (kWh) to Btu using the net generation heat rate for fossil fuels. In those days, electricity was used mainly by transit rail. As electricity began to be used in the highway modes with consumer sales of electric vehicles, that process was revisited. Since energy use in the Data Book’s big energy table for all other fuels did not include the upstream energy to create the fuel, it seemed inconsistent to include upstream energy for generation of electricity. Beginning with edition 36, electricity use for the big energy table was converted from kilowatt hours to Btu using the heat content of electricity. Using heat content instead of net generation reduced electricity use data by about two-thirds. Feedback in recent years on the change in process for electricity led to an investigation of the differences in transportation energy use when adding estimates of upstream energy use to all the fuels used in transportation. This report documents the result of that effort.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Quantifying the Sensitive Parameters of the New Energy Vehicles in China

To achieve carbon neutrality by 2060, the Chinese government has put effort into decarbonizing the transportation sector. Consequently, China elaborated a new energy vehicle strategy promoting the production of electric vehicles and expanding into hydrogen (H2) vehicle technologies including fuel cell electric vehicles and H2 internal combustion engine vehicles. The Transportation Energy Analysis Model (TEAM) projects the market penetration as well as energy demand and greenhouse gas emissions in China up to 2050. By integrating the Monte Carlo simulation, this study tests the robustness of TEAM and investigates the key parameters that will shape passenger vehicle sales and emissions in the future. The results show that fuel cell cost, H2 price, and battery cost are the most sensitive parameters for H2 vehicle technologies.

Saafi, Mohamed Ali↗

2020 Annual Technology Baseline (ATB) Cost and Performance Data for Transportation Technologies

The 2020 Transportation Annual Technology Baseline (ATB) provides detailed cost and performance data, estimates, and assumptions for vehicle and fuel technologies in the United States. The Transportation ATB includes current and projected estimates through 2050 for light-duty vehicle technologies as well as conventional and alternative fuels. This excel files include vehicle, fuel, and joined vehicle and fuel data with calculated levelized cost and emission values associated with the 2020 Transportation ATB. NREL has also provided a Tableau workbook to further explore the data. A website documents this data at https://atb.nlr.gov .

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Activated transport in AMTEC electrodes

Transport of alkali, metal atoms through porous cathodes of alkali metal thermal-to-electric converter (AMTEC) cells is responsible for significant reducible losses in the electrical performance of these cells. Experimental evidence for activated transport of metal atoms at grain surfaces and boundaries within some AMTEC electrodes has been derived from temperature dependent studies as well as from analysis of the detailed frequency dependence of ac impedance results for other electrodes, including thin, mature molybdenum electrodes which exhibit transport dominated by free molecular flow of sodium gas at low frequencies or dc conditions. Activated surface transport will almost always exist in parallel with free molecular flow transport, and the process of alkali atom adsorption/desorption from the electrode surface will invariably be part of the transport process, and possibly a dominant part in some cases. The temperature dependence of the diffusion coefficient of the alkali metal through the electrode in several cases provides an activation energy and preexponential, but at least two activated processes may be operative, and the activation parameters should be expected to depend on the alkali metal activity gradient that the electrode experiences. In the case of Pt/W/Mn electrodes operated for 2500 hours, limiting currents varied with electrode thickness, and the activation parameters could be assigned primarily to the surface/grain boundary diffusion process.

Williams, R. M.↗

Electrohydrodynamically formed structures of carbonaceous material

A method for the electrohydrodynamic deposition of carbonaceous materials utilizing an electrohydrodynamic cell comprising two electrodes comprised of a conductive material, by first combining a solid phase comprising a carbonaceous material and a suspension medium, placing the suspension between the electrodes, applying an electric field in a first direction, varying the intensity of the electric field sufficiently to drive lateral movement, increasing the electrical field to stop the lateral transport and fix the layers in place, then removing the applied field and removing the electrodes. Among the many different possibilities contemplated, the method may advantageously utilize: varying the spacing between the electrodes; removing the buildup from one or both electrodes; placing the electrodes into different suspensions; adjusting the concentration, pH, or temperature of the suspension(s); and varying the direction, intensity or duration of the electric fields.

Aksay, Ilhan A.↗

Solar Photovoltaics: Supply Chain Deep Dive Assessment

This is one of a series of reports and deep dive assessments produced in response to Executive Order 14017 “America’s Supply Chains,” which directs the Secretary of Energy to submit a report on supply chains for the energy sector industrial base. The Executive Order is helping the federal government to build more secure and diverse U.S. supply chains, including energy supply chains. Over the past decade, solar power has gone from an emerging, niche technology to a mature energy industry. By 2035, solar power could supply 40% or more of U.S. electricity demand, dramatically accelerating the decarbonization of buildings, transportation, and industry; and, if current technology trends continue, it could do so without increasing the price of electricity. The rapid expansion of solar energy has the potential to yield broad benefits in the form of economic activity and workforce development. The solar industry already employs roughly 230,000 people in the United States, at an average wage that is higher than the national average for most comparable positions. By decarbonizing the electricity sector by 2035, the U.S. solar industry could employ 500,000–1,500,000 people by 2030. The components that are assembled to install a photovoltaic power system are produced by a global supply chain. Photovoltaic (PV) modules (also called panels) are made of cells that use a variety of technologies. There are two leading types of solar modules used in the United States, with crystalline silicon (c-Si) modules representing 84% of the market and cadmium telluride (CdTe) modules representing 16% of the market. Modules of either type require mounting structures to provide mechanical support (racking), which may be configured to follow the sun (tracking). The output of any PV module is direct current (dc), which is almost always converted to alternating current (ac) by an inverter.

14 SOLAR ENERGY↗