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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

DEPLOYING FAST CHARGING INFRASTRUCTURE FOR ELECTRIC VEHICLES IN URBAN NETWORKS: AN ACTIVITY-BASED APPROACH

This paper explores an important problem under the domain of network modeling, the optimal configuration of charging infrastructure for electric vehicles (EVs) in urban networks considering EV users' daily activities and charging behavior. This study proposes a charging behavior simulation model considering different initial state of charge (SOC), travel distance, availability of home chargers, and the daily schedule of trips for each traveler. The proposed charging behavior simulation model examines the complete chain of trips for EV users as well as the interdependency of trips traveled by each driver. The problem of finding the optimum charging configuration is then formulated as a mixed-integer nonlinear programming problem that considers the dynamics of travel time and travel distance, the interdependency of trips made by each driver, limited range of EVs, remaining battery capacity for recharging, waiting time in queue, and detour to access a charging station. This problem is solved using a metaheuristic approach for a large-scale case network. A series of examples are presented to demonstrate the model efficacy and explore the impact of energy consumption on the final SOC and the optimum charging infrastructure.

Chain of Trips↗
DOE OSTI2026

Disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y alloys

This dataset contains input and output files from density functional theory (DFT) simulations used to study the disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y (0 ≤ x + y ≤ 1) alloys and their binary end members MnTe, MnSb, and MnBi. The alloys adopt the hexagonal NiAs-type (nickeline) structure and span ternary (MnTexSb1-x, MnTexBi1-x, MnBixSb1-x), and quaternary compositions across the full MnTe–MnSb–MnBi composition triangle. For each alloy composition, the dataset provides DFT calculations in three magnetic configurations: A-type antiferromagnetic (AFM), C-type AFM, and ferromagnetic (FM). Every magnetic configuration folder contains the fully relaxed crystal structure (CONTCAR), VASP input parameters (INCAR), and the main VASP output file (OUTCAR), from which total electronic energies, Mn magnetic moments, lattice parameters, and percent volume changes between magnetic states are extracted. These data are used to construct compositional phase diagrams, evaluate thermodynamic stability (formability), and map magnetoelastic responses across the alloy space. For A-type AFM and FM configurations, additional data are provided as follows: (i) FORCE_CONSTANTS and thermal_properties.yaml files at the top level of A-type_AFM/ and FM/ folders — present only for compositions marked with an asterisk (*) in Table I of the main text. These are derived from Phonopy finite-displacement calculations on full disordered 128-atom supercells and provide vibrational free energy, entropy (Svib)contribution from explicit disorder calculations. (Table I of the associated main manuscript) (ii) A VCA/ subfolder within A-type_AFM/ and FM/, containing FORCE_CONSTANTS and thermal_properties.yaml from Virtual Crystal Approximation phonon calculations (without spin-orbit coupling). VCA data are available for all compositions and are used to estimate vibrational contributions to the Gibbs free energy across the full composition space. (iii) A SOC/ subfolder containing CONTCAR, INCAR, and OUTCAR from spin-orbit coupling calculations, providing relativistic corrections to electronic energies and lattice parameters (Tables S2–S3 of the SM, and Table I of the main manuscript). (iv) A SOC/VCA/ subfolder containing FORCE_CONSTANTS and thermal_properties.yaml from VCA phonon calculations performed within the SOC framework, combining relativistic and vibrational thermodynamic corrections. The computed properties are used to map the AFM–FM magnetic crossover near MnTe0.75Sb0.25, demonstrate disorder- and spin-induced phonon broadening, identify a semiconductor-to-metal crossover, and quantify the pronounced magnetoelastic volume response near the magnetic phase boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Soil carbon stocks from soil organic carbon at the Teller 47, Teller 27, and Kougarok 86 field sites, Seward Peninsula, Alaska, 2021 – 2023

Carbon stored in permafrost soils represents the largest terrestrial storage and hence has key significance for the global carbon cycle, yet the site-specific estimates of permafrost soil carbon are limited. To better understand permafrost carbon storage, soil organic content (SOC) was measured from soils collected at the Teller 27, Teller 47, and Kougarok 86 field sites on the Seward Peninsula, Alaska in the summers of 2019 and 2021-2023. Soil samples were collected from locations with and without near-surface permafrost to varied depths within the permafrost, where present. In addition to sample collection for soil organic carbon analysis, bulk density samples were also collected within each soil profile to allow for calculation of carbon stocks. Carbon to nitrogen ratios are also reported. Location data were collected at each observation point using a handheld GPS unit with waypoint averaging to reduce location measurement error to within 3 m. SOC was measured using elemental analysis in the laboratory. This dataset contains a *.csv file of soil carbon stocks, a *.kml file of measurement locations, a *.pdf user guide, a *.csv data dictionary, and a *.csv file level metadata.

EARTH SCIENCE > CRYOSPHERE > FROZEN GROUND↗
DOE OSTI2015

Multiscale Simulation of Moist Global Atmospheric Flows

The overarching goal of this award was to include phase changes of the water substance and accompanying latent heating and precipitation processes into the all-scale nonhydrostatic atmospheric dynamics EUlerian/LAGrangian (EULAG) model. The model includes fluid flow solver that is based on either an unabbreviated set of the governing equations (i.e., compressible dynamics) or a simplified set of equations without sound waves (i.e., sound-proof, either anelastic or pseudo-incompressible). The latter set has been used in small-scale dynamics for decades, but its application to the all-scale dynamics (from small-scale to planetary) has never been studied in practical implementations. The highlight of the project is the development of the moist implicit compressible model that can be run by applying time steps, as long as the anelastic model is limited only by the computational stability of the fluid flow and not by the speed of sound waves that limit the stability of explicit compressible models. Applying various versions of the EULAG model within the same numerical framework allows for an unprecedented comparison of solutions obtained with various sets of the governing equations and straightforward evaluation of the impact of various physical parameterizations on the model solutions. The main outcomes of this study are reported in three papers, two published and one currently under review. These papers include comparisons between model solutions for idealized moist problems across the range of scales from small to planetary. These tests include: moist thermals rising in the stable-stratified environment (following Grabowski and Clark, J. Atmos. Sci. 1991) and in the moist-neutral environment (after Bryan and Fritsch, Mon. Wea. Rev. 2002), moist flows over a mesoscale topography (as in Grabowski and Smolarkiewicz, Mon. Wea. Rev. 2002), deep convection in a sheared environment (following Weisman and Klemp, Mon. Wea. Rev. 1982), moist extension of the baroclinic wave on the sphere of Jablonowski and Williamson (Q. J. R. Met. Soc. 2006), and moist extension of the Held-Suarez idealized climate benchmark (Held and Suarez, Bull. Amer. Met. Soc., 1994).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Experimental Comparison of PV-Smoothing Controllers using Distributed Generators

The power output variability of photovoltaic systems can affect local electrical grids in locations with high renewable energy penetrations or weak distribution or transmission systems. In those rare cases, quick controllable generators (e.g., energy storage systems) or loads can counteract the destabilizing effects by compensating for the power fluctuations. Previously, control algorithms for coordinated and uncoordinated operation of a small natural gas engine-generator (genset) and a battery for smoothing PV plant output were optimized using MATLAB/Simulink simulations. The simulations demonstrated that a traditional generation resource such as a natural gas genset in combination with a battery would smooth the photovoltaic output while using a smaller battery state of charge (SOC) range and extending the life of the battery. This paper reports on the experimental implementation of the coordinated and uncoordinated controllers to verify the simulations and determine the differences in the controllers. The experiments were performed with the PNM PV and energy storage Prosperity site and a gas engine-generator located at the Aperture Center at Mesa Del Sol in Albuquerque, New Mexico. Two field demonstrations were performed to compare the different PV smoothing control algorithms: (1) implementing the coordinated and uncoordinated controls while switching off a subsection of the PV array at precise times on successive clear days, and (2) comparing the results of the battery and genset outputs for the coordinated control on a high variability day with simulations of the coordinated and uncoordinated controls. It was found that for certain PV power profiles the SOC range of the battery may be larger with the coordinated control, but the total amp-hours through the battery-which approximates battery wear-will always be smaller with the coordinated control.

14 SOLAR ENERGY↗
DOE OSTI2016

Partitioning CO 2 fluxes with isotopologue measurements and modeling to understand mechanisms of forest carbon sequestration

1. Objectives This project combines automated in situ observations of the isotopologues of CO 2 with root observations, novel experimental manipulations of belowground processes, and isotope-enabled ecosystem modeling to investigate mechanisms of below- vs. aboveground carbon sequestration at the Harvard Forest Environmental Measurements Site (EMS). The proposed objectives, which have now been largely accomplished, include: A. Partitioning of net ecosystem CO 2 exchange (NEE) into photosynthesis and respiration using long-term continuous observations of the isotopic composition of NEE, and analysis of their dynamics ; B. Investigation of the influence of vegetation phenology on the timing and magnitude of carbon allocated belowground using measurements of root growth and indices of belowground autotrophic vs. heterotrophic respiration (via trenched plots and isotope measurements); C. Testing whether plant allocation of carbon belowground stimulates the microbial decomposition of soil organic matter, using in situ rhizosphere simulation experiments wherein realistic quantities of artificial isotopically-labeled exudates are released into the soil; and D. Synthesis and interpretation of the above data using the Ecosystem Demography Model 2 (ED2). 2. Highlights Accomplishments: • Our isotopic eddy flux record has completed its 5th full year and has been used to independently estimate ecosystem-scale respiration and photosynthesis. • Soil surface chamber isotopic flux measurements were carried out during three growing seasons, in conjunction with a trenching manipulation. Key findings to date (listed by objective): A. Partitioning of Net Ecosystem Exchange: 1. Ecosystem respiration is lower during the day than at night—the first robust evidence of the inhibition of leaf respiration by light (the “Kok effect”) at the ecosystem scale. 2. Because it neglects the Kok effect, the standard NEE partitioning approach overestimates ecosystem photosynthesis (by ~25%) and daytime respiration (by ~100%) in the first half of the growing season at our site, and portrays ecosystem photosynthetic light-use efficiency as declining when in fact it is stable until autumnal senescence. B. Vegetation Phenology and belowground allocation: Findings: 1. Autotrophic respiration (Ra) showed a seasonal pattern, peaking in mid-summer when trees were most active. 2. The effective age of the substrate for belowground respiration is less than 2 weeks. 3. Above and belowground phenology are more synchronous in deciduous hardwood stands than evergreen hemlock stands. 4. The decline in root respiration rates in the fall is related to temperature rather than acclimation of root respiration or substrate limitations. Methodological Issues: 5. The isotopic signatures of autotrophic and heterotrophic respiration are too similar for isotopic partitioning of belowground respiration into these two components at our site—in keeping with the recent findings of Bowling et al. (2015) in a subalpine conifer forest. 6. Artifacts of the trenching method, such as changes in soil moisture and increased carbon substrate from the newly severed roots, are significant and need to be quantified when determining daily to annual estimates of autotrophic and heterotrophic respiration. C. Effects of simulated exudates on priming of microbial decomposition: The stoichiometry of root exudates influences both the amount and the mechanism by which priming occurs. At low C:N, SOC loss is caused by an increase in microbial efficiency. At high C:N, SOC loss is caused by an increase in microbial biomass. D. Modeling with the Ecosystem Demography Model (ED2): 1. Incorporation of 13C tracking to create an isotopically-enabled Ecosystem Demography v2 model (ED2) 2. State-of-the-art parameter optimization methodology developed for improving ED2 model predictions and parameters. 3. Significantly improved model predictions of growth- and maintenance-related carbon fluxes and 13C fluxes

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Partitioning CO2 fluxes with isotopologue measurements and modeling to understand mechanisms of forest carbon sequestration

1. Objectives This project combines automated in situ observations of the isotopologues of CO2 with root observations, novel experimental manipulations of belowground processes, and isotope-enabled ecosystem modeling to investigate mechanisms of below- vs. aboveground carbon sequestration at the Harvard Forest Environmental Measurements Site (EMS). The proposed objectives, which have now been largely accomplished, include: A. Partitioning of net ecosystem CO2 exchange (NEE) into photosynthesis and respiration using long-term continuous observations of the isotopic composition of NEE, and analysis of their dynamics ; B. Investigation of the influence of vegetation phenology on the timing and magnitude of carbon allocated belowground using measurements of root growth and indices of belowground autotrophic vs. heterotrophic respiration (via trenched plots and isotope measurements); C. Testing whether plant allocation of carbon belowground stimulates the microbial decomposition of soil organic matter, using in situ rhizosphere simulation experiments wherein realistic quantities of artificial isotopically-labeled exudates are released into the soil; and D. Synthesis and interpretation of the above data using the Ecosystem Demography Model 2 (ED2). 2. Highlights Accomplishments: • Our isotopic eddy flux record has completed its 5th full year and has been used to independently estimate ecosystem-scale respiration and photosynthesis. • Soil surface chamber isotopic flux measurements were carried out during three growing seasons, in conjunction with a trenching manipulation. Key findings to date (listed by objective): A. Partitioning of Net Ecosystem Exchange: 1. Ecosystem respiration is lower during the day than at night—the first robust evidence of the inhibition of leaf respiration by light (the “Kok effect”) at the ecosystem scale. 2. Because it neglects the Kok effect, the standard NEE partitioning approach overestimates ecosystem photosynthesis (by ~25%) and daytime respiration (by ~100%) in the first half of the growing season at our site, and portrays ecosystem photosynthetic light-use efficiency as declining when in fact it is stable until autumnal senescence. B. Vegetation Phenology and belowground allocation: Findings: 1. Autotrophic respiration (Ra) showed a seasonal pattern, peaking in mid-summer when trees were most active. 2. The effective age of the substrate for belowground respiration is less than 2 weeks. 3. Above and belowground phenology are more synchronous in deciduous hardwood stands than evergreen hemlock stands. 4. The decline in root respiration rates in the fall is related to temperature rather than acclimation of root respiration or substrate limitations. Methodological Issues: 5. The isotopic signatures of autotrophic and heterotrophic respiration are too similar for isotopic partitioning of belowground respiration into these two components at our site—in keeping with the recent findings of Bowling et al. (2015) in a subalpine conifer forest. 6. Artifacts of the trenching method, such as changes in soil moisture and increased carbon substrate from the newly severed roots, are significant and need to be quantified when determining daily to annual estimates of autotrophic and heterotrophic respiration. C. Effects of simulated exudates on priming of microbial decomposition: The stoichiometry of root exudates influences both the amount and the mechanism by which priming occurs. At low C:N, SOC loss is caused by an increase in microbial efficiency. At high C:N, SOC loss is caused by an increase in microbial biomass. D. Modeling with the Ecosystem Demography Model (ED2): 1. Incorporation of 13C tracking to create an isotopically-enabled Ecosystem Demography v2 model (ED2) 2. State-of-the-art parameter optimization methodology developed for improving ED2 model predictions and parameters. 3. Significantly improved model predictions of growth- and maintenance-related carbon fluxes and 13C fluxes

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Characterizing Complexity of Containerized Cargo X-ray Images

X-ray imaging can be used to inspect cargos imported into the United States. In order to better understand the performance of X-ray inspection systems, the X-ray characteristics (density, complexity) of cargo need to be quantified. In this project, an image complexity measure called integrated power spectral density (IPSD) was studied using both DNDO engineered cargos and stream-of-commerce (SOC) cargos. A joint distribution of cargo density and complexity was obtained. A support vector machine was used to classify the SOC cargos into four categories to estimate the relative fractions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

2016 Billion-Ton Report: Advancing Domestic Resources for a Thriving Bioeconomy, Volume 2: Environmental Sustainability Effects of Select Scenarios from Volume 1

With the goal of understanding environmental effects of a growing bioeconomy, the U.S. Department of Energy (DOE), national laboratories, and U.S. Forest Service research laboratories, together with academic and industry collaborators, undertook a study to estimate environmental effects of potential biomass production scenarios in the United States, with an emphasis on agricultural and forest biomass. Potential effects investigated include changes in soil organic carbon (SOC), greenhouse gas (GHG) emissions, water quality and quantity, air emissions, and biodiversity. Effects of altered land-management regimes were analyzed based on select county-level biomass-production scenarios for 2017 and 2040 taken from the 2016 Billion-Ton Report: Advancing Domestic Resources for a Thriving Bioeconomy (BT16), volume 1, which assumes that the land bases for agricultural and forestry would not change over time. The scenarios reflect constraints on biomass supply (e.g., excluded areas; implementation of management practices; and consideration of food, feed, forage, and fiber demands and exports) that intend to address sustainability concerns. Nonetheless, both beneficial and adverse environmental effects might be expected. To characterize these potential effects, this research sought to estimate where and under what modeled scenarios or conditions positive and negative environmental effects could occur nationwide. The report also includes a discussion of land-use change (LUC) (i.e., land management change) assumptions associated with the scenario transitions (but not including analysis of indirect LUC [ILUC]), analyses of climate sensitivity of feedstock productivity under a set of potential scenarios, and a qualitative environmental effects analysis of algae production under carbon dioxide (CO 2 ) co-location scenarios. Because BT16 biomass supplies are simulated independent of a defined end use, most analyses do not include benefits from displacing fossil fuels or other products, with the exception of including a few illustrative cases on potential reductions in GHG emissions and fossil energy consumption associated with using biomass supplies for fuel, power, heat, and chemicals. Most analyses in volume 2 show potential for a substantial increase in biomass production with minimal or negligible environmental effects under the biomass supply constraints assumed in BT16. Although corn ethanol has been shown to achieve GHG emissions improvements over fossil fuels, cellulosic biomass shows further improvements in certain environmental indicators covered in this report. The harvest of agricultural and forestry residues generally shows the smallest contributions to changes in certain environmental indicators investigated. The scenarios show national-level net SOC gains. When expanding the system boundary in illustrative cases that consider biomass end use, reductions in GHG emissions are estimated for scenarios in which biomass—rather than oil, coal, and natural gas—is used to produce fuel, power, heat, and chemicals. Analyses of water quality reveal that there could be tradeoffs between biomass productivity and some water quality indicators, but better outcomes for both biomass productivity and water quality can be achieved with selected conservation practices. Biodiversity analyses show possible habitat benefits to some species, with other species showing potential adverse effects that may require additional safeguards. Increasing productivity of algae can reduce GHG emissions and water consumption associated with producing algal biomass, though the effects of water consumption are likely of greater concern in some regions than in others. Moreover, the effects of climate change on potential biomass production show gains and losses in yield among feedstocks across the continental United States. Key research gaps and priorities include actions that can enhance benefits and reduce potential for negative effects of increased biomass production. The results from this report will help DOE, the bioenergy industry, and other institutions continue important discussions on environmental effects and will help chart a path toward a more environmentally sustainable bioeconomy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Characterize the Demand and Energy Characteristics of Direct Current Fast Chargers

The electric vehicle supply equipment (EVSE) deployed by The EV Project included both AC Level 2 (ACL2) and DCFC units. Over 100 of the Blink dual-port DCFCs were deployed by The EV Project. These DCFCs were all publicly accessible, located in workplaces, near traffic hubs, retail centers, parking lots, restaurants, and similar locations. The Blink DCFC dual-port design sequences the charge from one port to the other, delivering power to only one of two vehicles connected at a time. The actual power delivered through a port is determined by the PEV’s on-board battery management system (BMS).The Blink DCFC is capable of charging at power up to 60 kW. For the EV Project, the Nissan Leaf was the only participating PEV capable of accepting a DC charge. The Nissan Leaf BMS allows acceptance of up to 50 kW DC power. At this rate, the DCFC is capable of recharging a Leaf battery from a 30% state of charge (SOC) to an 80% SOC in about 25 minutes. The power required by the DCFC to recharge a plug-in electric vehicle (PEV) can be a significant additional electrical load for the charging site host and contributes to the overall power demand on the electric grid.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

The Second State of the Carbon Cycle Report - Chapter 12. Soils

Globally, soils contain more than three times as much carbon as the atmosphere and four and a half times more carbon than the world’s biota; therefore, even small changes in soil carbon stocks could lead to large changes in the atmospheric concentration of carbon dioxide (CO 2 ). Despite their importance, however, stocks of soil organic carbon (SOC), which is the carbon component of soil organic matter (SOM), have been depleted through changes in land use and land cover and unsustainable land management practices associated with agriculture, grazing, and forest management. To better manage and sustain SOC stocks, a focused understanding of microbial and biogeochemical processes that interact in soils, regardless of land cover, to control soil carbon stabilization and destabilization is needed. Soil organic matter (the organic component of soil, consisting of organic residues at various stages of decomposition, soil organisms, and substances synthesized by soil organisms) also is considered a central indicator of soil health because it regulates multiple ecosystem services that humanity derives from soils, including moderation of climate. SOM stores nutrients, increases water-holding capacity to promote plant growth, limits leaching of nutrients, and adds structure that improves drainage and reduces erosion.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Lithium Battery Health and Capacity Estimation Techniques Using Embedded Electronics

This report details work at Sandia National Laboratories in development of a lithium-ion battery management system (BMS) designed to detect the state of charge (SOC) and state of health (SOH) of a battery. The goal was to create a BMS that provides advanced SOH information without adding complexity to the hardware already required for monitoring battery safety. The hardware is designed to have low processor requirements and relatively low cost components, while offering several high end battery management options like communication, automatic SOC detection, capacity tracking, and multiple SOH characteristics. The methods for detecting capacity include coulomb counting and resistance-compensated voltage calculations. Several methods for assessing the SOH were also considered, including deviations in capacity using coulomb counting, DC resistance analysis, and time domain resistance analysis.

25 ENERGY STORAGE↗
DOE OSTI2021

Deeply Rooted: Evaluating Plant Rooting Depth as a Means for Enhanced Soil Carbon Sequestration (Full Technical Report)

Soils store three times as much carbon (C) as the atmosphere, but are not at capacity, and enhanced soil C storage is considered an essential strategy to mitigate rising atmospheric CO 2 levels. Agricultural soils have experienced substantial C loss in the past century due to poor agricultural practices and erosion. A shift towards deep-rooting crops and low-impact soil management could potentially increase long-term sequestration of C fixed by plants and stored in their root tissues, particularly for crops that have naturally deep root systems (>1 meter). A substantial amount of the CO 2 taken up by plants is allocated to their root systems, and because C deposited in deep soil layers has a longer residence time (up to millennia, in contrast to C deposited in topsoils), C increases at depth may have better long-term C sequestration potential than topsoils. However, the accrual, turnover, and stabilization of C in subsoils is a critical knowledge gap. We investigated a deeply rooted plant, switchgrass (Panicum virgatum), as a means of increasing carbon stocks in marginal and agricultural soils. We hypothesized that deep (>30 cm) SOC stocks would be greater under bioenergy crops relative to stocks under shallow-rooted conventional crop cover. To test this hypothesis, we compared soil depth profiles beneath deeply rooted switchgrass (cultivated for 4-30 years) and paired shallowrooted annual controls. We studied 12 field sites, 3 that were collected in 2018 before the start of the project as part a Department of Energy (DOE) Sustainable Biofuels study, and 9 that we collected in 2019 on a national field sampling campaign across the eastern US. In our publication from the 2018 study, which was written in collaboration with the LLNL Soil Microbiome Scientific Focus Area (SFA), we found that C stocks increased under switchgrass, but that the increases were dependent on soil texture. In the 2019 study, we found that carbon accrual tended to occur most consistently in low C soil in the southern US, which could indicate that perennial grasses may be a viable strategy to increase SOC in marginals soils in this region. We have published two studies from the 2019 sampling campaign thus far, we measured microbial growth parameters that will aid in modeling subsoil carbon cycling, and we found that switchgrass appears to move water upward in the soil profile and could promote drought tolerance, which a phenomenon commonly performed by trees known as ‘hydraulic redistribution;’ our study is the first to show this can occur in deep-rooted grasses. Finally, we published a modeling paper in collaboration with the LLNL Soil Microbiome SFA, where we found that poorly crystalline minerals are abundant and strongly correlated with organic C in geographically limited zones with enhanced weathering rates. Our results will inform technological development in the agricultural carbon sequestration sector as well as future negative emissions policies.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Multi-Period Optimization of Multi-Timescale Energy Systems: Application to Solid-Oxide Electrolysis Cells

A presentation detailing the recent progress in the optimization of Solid-Oxide Cells under Chemical Degradation. The existing methods typically involve a quasi-steady state assumption to make this large-scale problem tractable. Here, we introduce an extension to this method that allows for adaptive coupling of degradation with the fast-timescale process based on a variety of error thresholds. This reduces the error accumulated during long-term optimization of the SOC under degradation and allows for decision making at multiple timescales. The results presented include long-term operating profiles of the SOC under degradation with both steady-state and fluctuating day to day operation.

Giridhar, Nishant↗
DOE OSTI2024

Optimal Operation of Solid-Oxide Electrolysis Cell Systems Considering Synergistic Chemical and Physical Degradation

This poster summarizes work on synergistic degradation of Solid-Oxide Cells under physical and chemical degradation. We present operational insights that extend the useful life of SOCs while maintaining high efficiencies and economic viability. We also provide insights on how often the SOC must be replaced to ensure the reliability of the process. All these decisions are made through a dynamic optimization framework that utilizes new models for degradation that were developed as a part of the IDAES project.

Giridhar, Nishant↗
DOE OSTI2024

Impact of Technology Improvements on the Cost of Hydrogen Produced using SOEC Technology at Large Scale

National Energy Technology Laboratory (NETL) provides system-level process, cost, and market analyses on solid oxide cell (SOC) based technologies. Specifically, techno-economic analyses (TEA), market assessments, and other technology evaluations serve to guide the U.S. Department of Energy (DOE) Office of Fossil Energy and Carbon Management (FECM) Reversible Solid Oxide Fuel Cell (R-SOFC) Program technology goals and objectives. These studies are key to describing how the technologies contribute to improving domestic energy infrastructure in a clean, efficient manner. This effort focuses on hydrogen generation technologies, which have received recent attention due to their potential role in economy-wide decarbonization. In particular, the study is part of a series of investigations at NETL that seek to understand the techno-economic impacts of including SOC technology in energy production, hydrogen production, and/or storage configurations. The objective of this study is to establish a detailed TEA to assess the effectiveness of incremental technology improvements needed for solid oxide electrolysis cell (SOEC) technology to achieve the U.S. DOE’s Hydrogen Shot goal of hydrogen production at less than $1 per kilogram. To take advantage of the benefits of economies of scale, the SOEC hydrogen facilities are sized to produce ≈250,000 metric tons of hydrogen annually with an electrolysis load of one gigawatt (direct current). Some additional critical assumptions include stacks that operate near the thermo-neutral voltage of 1.28 V to avoid adverse thermal gradients, all necessary steam and heat is generated by electric boilers and heaters to enable green hydrogen production, and an air sweep is used to control the oxygen concentration in the air electrode exhaust stream. System efficiency and levelized costs of hydrogen (LCOH) for each case are presented.

Hackett, Gregory↗
DOE OSTI2024

Toward a better understanding of Ni coarsening in solid oxide cells: NiH on Ni (111) examined at the level of density-functional theory (and KMC)

Ni coarsening in the fuel electrode of solid oxide cells (SOCs) is known to be significantly faster under a humid atmosphere. In this talk, density-functional theory and kinetic Monte Carlo methods are used to explore the hypothesis that the surface diffusion of NiH on Ni may promote Ni coarsening in the SOC operated in electrolysis cell mode. Defining the surface diffusivity as the product of the fractional surface coverage and single-molecule surface diffusivity, the surface diffusivity of NiH on Ni (111) is found to be large enough under a significant overpotential to support the above hypothesis. However, as NiH could dissociate on Ni (111), more work is needed to show that NiH may promote Ni coarsening.

Mantz, Yves↗
DOE OSTI2025

Understanding the optoelectronic properties of doped 2D organic-inorganic halide perovskite quantum wells: towards efficient quantum well IR photodetectors

Metal halide perovskite (MHP) multiple quantum wells which consist of multilayers of alternate organic and inorganic layers exhibit large exciton binding energies due to the dielectric confinement between the inorganic and organic layers. These naturally formed multiple quantum wells have strong spin-orbit coupling (SOC) due to the presence of heavy elements in their crystal structures. Although the fundamental properties of 2D MHPs are far from being entirely understood, it is widely accepted that their band edge absorption coefficient results from strong exciton interactions. However, studies demonstrating how different exciton interactions and doping effects influence electronic traps and disorder on the band edge absorption coefficient of 2D MHPs have not been demonstrated. Understanding these interactions in MHPs will allow us to access low energy optical transitions for the fabrication of solution processable short-to-mid-wavelength IR photodetectors (1 – 8 μm). Moreover, upon doping, it is possible to move the Fermi energy into the conduction band (CB) to favorably promote the transport of charges in a working device. Herein, we study the development of 2D MHPs having strong SOC, high carrier mobility, and tunable quantum well structures. Our studies shed light on the design and modulation of fundamental physical phenomena by carefully elucidating the role of dopants (n-type and p-type), exciton heterogeneity, orientation, structure, and bias stress effects on the performance of MHPs as potential IR photodetectors.

36 MATERIALS SCIENCE↗