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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Joint Management and Optimization of Residential Natural Gas and Electricity Distribution Networks Coupled via Fuel Cells

The interesting properties of natural gas as well as the growing electric power demand worldwide have led to increasing attention to natural-gas-based distributed generation applications in electric distribution systems. This paper goes over the interdependency between a residential natural gas network and an electric distribution network that are coupled via fuel cells. The modeling of the gas network is introduced first, and then the algorithm for gas flow study is presented. The optimal placement and sizing of fuel cell based distributed generation systems are formulated to minimize the losses in both the gas and electric distribution networks, subject to their model constraints. In addition to this, in order to capture the probabilistic nature of the optimization problem under study, the K-means clustering algorithm is applied to the gas and electricity demands to determine hourly load states and their corresponding probabilities. Furthermore, simulation studies are carried out on an integrated system consisting of the IEEE 69-bus distribution feeder and a radial 27-node natural gas network to verify the developed optimization model and the proposed method.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Demand Response in Residential Energy Code: Technical Brief

As buildings account for over 75% of U.S. electricity use, effectively managing their loads can greatly facilitate the transition towards a clean, reliable grid. Grid-interactive efficient buildings (GEBs) combine efficiency and demand flexibility with smart technologies and communication to provide occupant comfort and productivity while serving the grid as a distributed energy resource (DER). In turn, GEBs can play a key role in ensuring access to an affordable, reliable, sustainable, and modern U.S. electric power system. Their national adoption could provide $\$$100-200 billion in U.S. electric power system cost savings over the next two decades. The associated reduction in CO 2 emissions is estimated at 6% per year by 2030 (DOE 2021). Building codes represent standard design practice in the construction industry and continually evolve to include advanced technologies and innovative practices. Historically, national model energy codes establish minimum efficiency requirements for new construction (ICC 2020). Expanding codes to support GEB capabilities is a pivotal step towards realizing demand flexibility in support of a clean grid by addressing capabilities to improve interoperability between smart building systems, the grid, and renewable energy resources. Realizing GEBs requires buildings with automated demand response (DR) capabilities that enable standardized communication with or control of, subject to explicit consumer consent, energy smart appliances or home energy management systems. This is achieved through direct or indirect (i.e., via an aggregator) communication between appliances and the electric grid. Energy codes can also support DR communication standardization and advance the deployment of building-integrated DERs such as energy storage, generation, and electric vehicles (EVs). Incorporating automated DR capabilities in energy codes provides many benefits to the consumers. Specifically, it aligns building electric load demand with intermittent renewable energy source availability, decreases peak load on the electric grid, allows buildings to respond to utility price signals, supports electrical network reliability and market growth of products and processes aligned with clean economic growth. The incorporation of DR into the model residential energy codes was considered for both the 2021 and 2024 International Energy Conservation Code (IECC) code development cycles. The approved DR measures in the 2021 cycle were removed in response to appeals (ICC 2020). Updated language was presented for consideration again for the 2024 IECC, where it was negotiated and again approved, and again removed in response to appeals (ICC 2024). This resulted in many sections, including sections on demand responsive controls, being moved to the credits options or an appendix as a voluntary application. This technical brief updates the proposed DR components such that they can be considered by states and local governments for direct incorporation into their codes, as well as for future IECC energy code development. The proposal refinements are intended to support consistency in approach and provide a degree of certainty for building owners, designers, contractors, manufacturers, and building and fire safety professionals. The scope of this technical brief includes three strategies for DR in residential buildings: 1) smart thermostats with demand-responsive control, 2) electric water heating incorporating demand-responsive controls and communication and 3) grid Integrated solar and energy storage systems.

2021 IECC↗
DOE OSTI2026

Uncertainty quantification and reliability assessment for intermodal freight transportation

Intermodal freight optimization models support cost-effective, low-emission, and timely goods movement by coordinating trucks, rail, and barges. These models determine optimal flows, routing, and modal switches while respecting infrastructure and operational constraints. However, their real-world utility is often undermined by pervasive uncertainties-such as fluctuating transportation costs and emissions, variable terminal capacities, and uncertain freight demand-that distort key performance outcomes, including total system cost, carbon footprint, and transit time reliability. This study presents a structured framework for quantifying uncertainty in intermodal freight transportation (IFT) optimization. The framework evaluates how input uncertainty affects system performance and reliability, a critical need for ensuring that model-based decisions remain robust under real-world variability, especially amid volatile fuel prices, shifting demand, and growing disruptions. It integrates three complementary methods: (1) Sobol-based global sensitivity analysis to identify influential parameters affecting cost, emissions, and transit time, (2) Monte Carlo-based capacity perturbation analysis to assess robustness under probabilistic facility disruptions, and (3) Monte Carlo filtering with Bayesian inference to detect threshold-based performance vulnerabilities. The results highlight diesel truck unit cost as the dominant driver of variability. To improve system resilience, planners should prioritize uncertainty in fuel-related parameters when designing intermodal strategies.

Intermodal freight transportation↗
DOE OSTI2023

A Stochastic Charging Station Deployment Model for Electrified Taxi Fleets in Coupled Urban Transportation and Power Distribution Networks

Metropolitansworldwide are increasingly adopting electric taxis (ET) to address concerns about transportation-related emissions. However, the widespread deployment of electric taxis presents challenges in terms of increased electricity demand and changing demand profiles. This transition impacts both the urban transportation network (TN) and the electricity power distribution network (PDN), highlighting the interdependence between these two systems. Here, in this paper, we propose a two-stage stochastic programming planning model that aims to optimize both the TN and PDN, enabling efficient deployment of charging stations and grid upgrades. Our model seeks to strike a balance between meeting ET drivers' charging preferences, minimizing the costs associated with infrastructure deployment and grid expansion, and harmonizing the coordination between the TN and PDN. Additionally, we explore the potential benefits of utilizing an autonomous ET fleet to enhance overall system performance.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

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

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

electrochemistry↗
DOE OSTI2025

ComStock Measure Scenario Documentation: Chiller Replacement

Building on a 3-year effort to calibrate and validate the U.S. Department of Energy's ResStock (TM) and ComStock (TM) models, this work produces national datasets that empower analysts working for federal, state, utility, city, and manufacturer stakeholders to answer a broad range of questions regarding their commercial building stock. ComStock is a highly granular, bottom-up model that uses multiple data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual energy consumption (at a subhourly resolution) of the commercial building stock across the United States. The baseline model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology and results of the baseline model are discussed in the final technical report of the End-Use Load Profiles project. The goal of this work is to develop energy efficiency and demand flexibility end-use load shapes that cover high-impact, market-ready (or nearly market-ready) measures. "Measures" refers to various "what-if" scenarios that can be applied to buildings. An end-use savings shape is the difference in energy consumption between a baseline building (or collection of buildings) and a building with an energy efficiency or demand flexibility measure applied. It results in a time-series profile broken down by end use and fuel (electricity or on-site gas, propane, or fuel oil use) at each time step, as well as annual aggregations. This report describes the modeling methodology for a single end-use savings shape measure - chiller replacement - and briefly introduces key results. The full public dataset can be accessed on the ComStock (TM) data lake or via the Data Viewer at comstock.nrel.gov. The public data set enables users to create custom aggregations of results for their use case (e.g., filter to a specific county).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Nontargeted vs. Targeted vs. Smart Load Shifting Using Heat Pump Water Heaters

Deployment of CTA-2045–enabled devices is increasing in the U.S. market. These devices allow utilities or third-party aggregators to control appliance energy use in homes, and could also be applied to end uses in small commercial buildings. This study focuses on a field study using CTA-2045–enabled water heaters to shift electric load off the peak and toward periods when renewable resources are more prevalent (e.g., near noon for solar resources and near midnight for wind resources). The following load shifting strategies were compared to understand effects on the aggregate load-shifting capabilities of Heat Pump Water Heaters (HPWHs) and on consumer hot water supply: non-targeted (traditional), targeted (grouped, with different shifting schedules) and “smart” (adaptive control commands). The results of this study show that targeted and smart control strategies yield significantly more load-shifting potential from a population of water heaters than the non-targeted approach without sacrificing hot water supply to occupants. However, as control commands become more aggressive, aggregators may face challenges in meeting consumer hot water demand. Furthermore, the findings and lessons learned can benefit electric utilities and inform updates to manufacturer controls and communications standards. The data collected may also be useful for developing and validating HPWH models.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Implications of climate change mitigation strategies on international bioenergy trade

Most climate change mitigation scenarios rely on increased use of bioenergy to decarbonize the energy system. Here we use results from the 33rd Energy Modeling Forum study (EMF-33) to investigate projected international bioenergy trade for different integrated assessment models across several climate change mitigation scenarios. Results show that in scenarios with no climate policy, international bioenergy trade is likely to increase over time, and becomes even more important when climate targets are set. More stringent climate targets, however, do not necessarily imply greater bioenergy trade compared to weaker targets, as final energy demand may be reduced. However, the scaling up of bioenergy trade happens sooner and at a faster rate with increasing climate target stringency. Across models, for a scenario likely to achieve a 2 °C target, 10–45 EJ/year out of a total global bioenergy consumption of 72–214 EJ/year are expected to be traded across nine world regions by 2050. While this projection is greater than the present trade volumes of coal or natural gas, it remains below the present trade of crude oil. This growth in bioenergy trade largely replaces the trade in fossil fuels (especially oil) which is projected to decrease significantly over the twenty-first century. As climate change mitigation scenarios often show diversified energy systems, in which numerous world regions can act as bioenergy suppliers, the projections do not necessarily lead to energy security concerns. Nonetheless, rapid growth in the trade of bioenergy is projected in strict climate mitigation scenarios, raising questions about infrastructure, logistics, financing options, and global standards for bioenergy production and trade.

09 BIOMASS FUELS↗
DOE OSTI2022

Application of thermal energy storage with electrified heating and cooling in a cold climate

Ground source heat pumps (GSHPs) have been shown to be an effective means of decarbonizing building heating and cooling, but the operation of these systems at scale presents challenges to sites and the grid due to increases in peak demand. Here, in this study, we investigate how the use of Thermal Energy Storage (TES), in the form of stratified water storage, could reduce the peak daily demand associated with GSHP systems and thus improve their cost effectiveness. This system was compared to a Combined Heat and Power (CHP) plant, to investigate the potential cost and emissions impacts of electrification on large energy users transitioning from high efficiency fossil fuel equipment. This study builds on previous research by using a significant campus area, and investigating the various impacts of an electrified system versus a state of the art fossil fuel system. An established method of TRNSYS modeling is used for the heat pumps and borehole heat exchangers (BHEs), along with the TES. The GSHP system with TES is modeled to follow industry standards and sized to provide an optimal balance of capital and operating costs. Costs were investigated for a unique large energy user rate structure, as well as for a more common generalized rate structure. The results show that the addition of TES to the GSHP system could reduce operating costs by 4.5%, but still incurs a 5.64% cost increase from the baseline CHP system. It is also shown, however, that a tactical integration of heat pumps into the CHP system is the most cost effective solution, only increasing the operating costs by 4.71%. Likewise, the impacts of different rate structures are highlighted, with the TES only resulting in 0.75% cost savings under the generalized utility rate. Furthermore, it is shown that thermal storage has great potential for demand reduction, with the addition of storage incurring a decrease of 7–22% in annual peak demand kW, dependent on the rate structure.

25 ENERGY STORAGE↗
DOE OSTI2023

Methanogens acquire and bioaccumulate nickel during reductive dissolution of nickelian pyrite

ABSTRACT Nickel (Ni) is a key component of the active site metallocofactors of numerous enzymes required for methanogenesis, including [NiFe]-hydrogenase, carbon monoxide dehydrogenase, and methyl CoM reductase, leading to a high demand for Ni among methanogens. However, methanogens often inhabit euxinic environments that favor the sequestration of nickel as metal-sulfide minerals, such as nickelian pyrite [(Ni,Fe)S 2 ], that have low solubilities and that are not considered bioavailable. Recently, however, several different model methanogens ( Methanosarcina barkeri , Methanococcus voltae , Methanococcus maripaludis ) were shown to reductively dissolve pyrite (FeS 2 ) and to utilize dissolution products to meet iron and sulfur biosynthetic demands. Here, using M. barkeri Fusaro, and laboratory-synthesized (Ni,Fe)S 2 that was physically isolated from cells using dialysis membranes, we show that trace nickel (<20 nM) abiotically solubilized from the mineral can support methanogenesis and limited growth, roughly fivefold less than the minimum concentration known to support methanogenesis. Furthermore, when provided direct contact with (Ni,Fe)S 2 , M. barkeri promoted the reductive dissolution of (Ni,Fe)S 2 and assimilated solubilized nickel, iron, and sulfur as its sole source of these elements. Cells that reductively dissolved (Ni,Fe)S 2 bioaccumulated approximately fourfold more nickel than those grown with soluble nickel and sulfide but had similar metabolic coupling efficiencies. While the mechanism for Ni uptake in archaeal methanogens is not known, homologs of the bacterial Nik uptake system were shown to be ubiquitous across methanogen genomes. Collectively, these observations indicate that (Ni,Fe)S 2 is bioavailable in anoxic environments and that methanogens can convert this mineral into nickel-, iron-, and sulfur-containing metalloenzymes to support methanogenesis and growth. IMPORTANCE Nickel is an essential metal, and its availability has changed dramatically over Earth history due to shifts in the predominant type of volcanism in the late Archean that limited its availability and an increase in euxinic conditions in the early Proterozoic that favored its precipitation as nickel sulfide minerals. Observations presented herein indicate that the methanogen, Methanosarcina barkeri , can acquire nickel at low concentration (<20 nM) from soluble and mineral sources. Furthermore, M. barkeri was shown to actively reduce nickelian pyrite; use dissolution products to meet their iron, sulfur, and nickel demands; and bioaccumulate nickel. These data help to explain how M. barkeri (and possibly other methanogens and anaerobes) can acquire nickel in contemporary and past anoxic or euxinic environments.

(NiFe)S2↗
DOE OSTI2023

High-Fidelity Energy Deposition Ignition Model Coupled with Flame Propagation Models at Engine-like Flow Conditions

With the heightened pressure on car manufacturers to increase the efficiency and reduce the carbon emissions of their fleets, more challenging engine operation has become a viable option. Highly dilute, boosted, and stratified charge, among others, promise engine efficiency gains and emissions reductions. At such demanding engine conditions, the spark-ignition process is a key factor for the flame initiation propagation and the combustion event. From a computational standpoint, there exist multiple spark-ignition models that perform well under conventional conditions but are not truly predictive under strenuous engine operation modes, where the underlying physics needs to be expanded. In this paper, a hybrid Lagrangian-Eulerian spark-ignition (LESI) model is coupled with different turbulence models, grid sizes, and combustion models. The ignition model, previously developed, relies on coupling Eulerian energy deposition with a Lagrangian particle evolution of the spark channel, at every time-step. The spark channel is attached to the electrodes and allowed to elongate at a speed derived from the flow velocity. The LESI model is used to simulate spark ignition in a nonquiescent crossflow environment at engine-like conditions, using converge commercial computational fluid dynamics (CFD) solver. The results highlight the consistency, robustness, and versatility of the model in a range of engine-like setups, from typical with Reynolds-averaged Navier-Stokes (RANS) and a larger grid size to high fidelity with large-eddy simulation (LES) and a finer grid size. The flame kernel growth is then evaluated against Schlieren images from an optical constant volume ignition chamber with a focus on the performance of flame propagation models, such as G-equation and thickened flame model, versus the baseline well-stirred reactor model. Finally, future development details are discussed.

Advanced ignition modeling↗
DOE OSTI2025

National Energy Water Treatment & Speciation (NEWTS): A Water & Critical Mineral Database and Dashboard

The scarcity of water resources, the need for beneficial water reuse, and the challenges of wastewater treatment are becoming increasingly pressing in economic, social, and environmental domains. Addressing these concerns requires effective treatment strategies to manage wastewater streams and tackle environmental and economic issues. Furthermore, the recovery of critical minerals from the waste streams associated with energy production holds the promise of offsetting treatment costs and securing local sources of valuable minerals. However, relevant data on these waste streams are dispersed and challenging to locate. The process of ingesting such data into modeling software often involves multiple steps, requiring data restructuring to meet software-input requirements. The non-standardized reporting of water data makes data aggregation and reformatting a time-consuming process. Additionally, essential attributes necessary for modeling water treatment and mineral scale formation are frequently missing. Moreover, data gaps vary depending on the region of interest. Consequently, there is a pressing need for high-quality energy-water composition data that can be easily imported into water chemistry modeling software. To address this need, the National Energy Technology Laboratory has created the National Energy Water Treatment and Speciation (NEWTS) Database and Dashboard—a free online tool catering to community leaders and water researchers. NEWTS facilitates a comprehensive understanding of the composition of energy-related wastewater streams in the United States. The datasets provide detailed concentrations and speciation of major and minor aqueous compounds in energy-related wastewater streams, including power plant leachate, acid mine drainage, brackish water, and oil and gas produced water across the United States. Many of the aqueous species are critical minerals (Li, REEs) in high demand to modernize the world’s energy infrastructure. Many of the datasets also contain volumetric flow-rates needed to model the treatment and reuse scenarios in advanced aqueous chemistry software programs. The NEWTS Database and Dashboard offer public access to hitherto challenging-to-access datasets, presented in a standardized format that is tailored for easy input into aqueous chemistry modeling software. By performing the work needed to transform dispersed, disparate data sources into unified, model-ready datasets, NEWTS serves as an essential resource in advancing water treatment research and sustainable water resource management.

produced water management↗
DOE OSTI2021

Industry-Average Performance for Components and Initiating Events at U.S. Commercial Nuclear Power Plants: 2020 Update

This report documents the quantitative results of the current industry-average performance for components and initiating events (IEs) at U.S. commercial nuclear power plants (NPPs). It represents the third update of the original analysis in NUREG/CR-6928 with data through 2020. Continuous characterization and updating of current industry-average performance with the latest industry data available are important steps in maintaining up-to-date risk models. Typically, data from 1998–2002 were used in NUREG/CR-6928, data from 1998–2010 in the first update, data from 1998–2015 in the second update, and data from 2006–2020 in this update, although many IEs required longer periods for adequate characterization of frequencies in all these analyses. As with NUREG/CR-6928 and previous updates, four types of events are covered in this report: component unreliability (e.g., a pump that fails to start or fails to run), component or train unavailability resulting from test or maintenance outages, special event probabilities covering operational issues (e.g., pump restarts and injection valve re-openings during unplanned demands), and IE frequencies. Results (in the form of beta distributions for failure probabilities upon demand and gamma distributions for rates) are used as inputs to the U.S. Nuclear Regulatory Commission standardized plant analysis risk models covering U.S. commercial NPPs.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Uncovering grain and subgrain microstructure at the scale of additive manufacturing melt tracks with a scalable cellular automaton solidification model

Metal additive manufacturing, characterized by rapid solidification, yields refined grains with a distinctive cellular subgrain microstructure that plays a pivotal role in determining material properties. Due to the significant computational expense demanded to simulate the required physics with submicron spatial resolution, their numerical simulations have been limited to proof-of-concept studies to either 2D or small subregions of a melt pool. In this study, an open-source, scalable, solidification code, muMatScale, based on the cellular automaton method, has been developed to predict the grain and the underlying subgrain microstructure over an entire melt pool. The model incorporates flexible parallelization schemes, utilizing MPI and OpenMP GPU Offloading, in addition to appropriate multi-physics specific to non-equilibrium rapid solidification in AM. The impact of nucleation parameters on grain microstructures was investigated with a focus on grain size variations and morphology transitions. With selected nucleation parameters, the simulation predicted the grain size, subgrain morphology, crystallographic orientation, and microsegregation aligned with experimental measurements. The model demonstrates that epitaxial grain growth is a dominant factor at the melt pool boundary, influencing grain size variation under different grain sizes in the build plate while maintaining consistent primary dendrite arm spacing under identical thermal conditions. Here, the highly efficient numerical model enables large-scale simulations with a spatial resolution of 100 nm or less, unveiling unprecedented insights into thermal and solutal diffusion driven grain growth, and the subgrains with microsegregation within grains in 3D across scales. muMatScale will enable the linking of submicron length-scale microstructure to part-level material behavior by investigating fundamental solidification problems at the intercellular scale in many-track and many-layer builds.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Global-Local Policy Search and its Application in Grid-Interactive Building Control

As the buildings sector represents over 70% of the total U.S. electricity consumption, it offers a great amount of untapped demand-side resources to tackle many critical grid-side problems and improve the overall energy system's efficiency. To help make buildings grid-interactive, this paper proposes a global-local policy search method to train a reinforcement learning (RL) based controller which optimizes building operation during both normal hours and demand response (DR) events. Experiments on a simulated five-zone commercial building demonstrate that by adding a local fine-tuning stage to the evolution strategy policy training process, the control costs can be further reduced by 7.55% in unseen testing scenarios. Baseline comparison also indicates that the learned RL controller outperforms a pragmatic linear model predictive controller (MPC), while not requiring intensive online computation.

demand response↗
DOE OSTI2024

A multiphase flow model of water droplets dielectrophoretic-induced air dehumidification phenomena

Air humidity in indoor spaces plays a critical role in human comfort and health. Dehumidification systems are used for building humidity controls, but they can take significant energy consumption, especially in geographic locations with high outdoor humidity and warm climates. Consequently, there is a growing demand for innovative dehumidification processes that consume minimal energy. Dielectrophoretic air dehumidification represents one such promising approach. However, it has not garnered significant attention due to the absence of engineering models and simulation tools capable of evaluating its performance and limitations at large-scale airflows. A new numerical multiphase CFD model, which is also experimentally validated, is developed in a customized Reacting Foam solver based on OpenFOAM® version 9. The newly developed model seeks to decrease substantial energy consumption and lower costs by leveraging the dielectrophoretic phenomenon to regulate moisture levels in the air. The solver integrates a hybrid Eulerian-Lagrangian framework to track the droplet's trajectory and growth rate while solving the continuum equations for the moist air. An electrospray produces electrically charged droplets, which grow during their in-flight trajectories as water vapor condenses onto their surfaces. The role of electrostatic forces in promoting vapor condensation within a high-gradient electrical field is investigated, and the dielectrophoretic vapor nucleation process on charged water droplets is discussed. The CFD model was validated against results from the literature and from proof-of-concept experiments conducted by the authors, which showed a 2 % air dehumidification with a single electrospray and airflow rate of 5 cubic feet per minute. The simulation results indicated that augmenting the number of electrically charged spray droplets increased the dehumidification of the air to 25 %. The initial mean droplet diameter, the orientation of the injector and relative humidity significantly influence the assessment of dehumidification. As a result, scaling up this approach to larger airflow volumes is identified as a potential future research direction.

42 ENGINEERING↗
DOE OSTI2021

Ensemble modeling of watershed-scale hydrologic effects of short-rotation woody crop production

Short-rotation woody crop (SRWC) production involves a set of silvicultural practices that aim to produce large volumes of biomass over relatively short time frames. The area over which these practices are employed is likely to increase in the coming decades as the demand for bioenergy increases, but the potential effects of this change in land management, including the hydrologic effects, are largely unknown. Here we outline the results from an ensemble modeling study that was developed to forecast the range of potential hydrological responses to the implementation of SRWC production over areas that are large (>1000 ha) relative to the size of individual clearcuts. The three models, SWAT, MIKE-SHE, and Envision-SRS, a physically based model designed to represent watersheds with dynamic land cover, represent a range of simulation tools that include hydrological response to landcover change. Results suggest that SRWC production will affect the hydrologic balance, primarily through changes in the volume of transpired water associated with the rapidly growing young stands. In particular, average annual actual evapotranspiration (ET) rates tend to decline under SRWC production in response to the less mature vegetation. These reductions in ET are balanced in the hydrological cycle through elevated groundwater recharge, expressed in the model results as elevated annual stream discharge.

09 BIOMASS FUELS↗
DOE OSTI2021

Intermediate Sr 2 Co 1.5 Fe 0.5 O 6-δ Tetragonal Structure between Perovskite and Brownmillerite as a Model Catalyst with Layered Oxygen Deficiency for Enhanced Electrochemical Water Oxidation

The generation of hydrogen in an environmentally benign way is highly essential to meet future energy demands. However, in the process of splitting water electrochemically, sluggish kinetics of the oxygen evolution reaction (OER) curtails its applicability, as it drags energy input. Herein, we synthesized SrCo-Fe-O oxides to optimize their OER activity by varying the Co/Fe ratio. Among them, Sr 2 Co 1.5 Fe 0.5 O 6-δ exhibited the best OER catalytic activity in the series, with an overpotential of 318 mV at 10 mA cm -2 and Tafel slope of 44.8 mV dec -1 . High-resolution neutron powder diffraction analysis identified an intermediate structure between the perovskite and brownmillerite, with alternating layers of disorderly orientated oxygen-deficient tetrahedra and fully stoichiometric octahedra. The unique stacking of tetrahedral and octahedral units facilitates desired interactions between the electrode surface and electrolyte. Theoretical calculations revealed that increased covalency of Co 3d and O 2p in Sr 2 Co 1.5 Fe 0.5 O 6-δ oxide is another primary contributor to its augmented water oxidation ability. As a model for developing catalysts with such an intermediate structure, the synergetic effect of oxygen vacancy and hybridization between Co 3d and O 2p assured the Sr 2 Co 1.5 Fe 0.5 O 6-δ oxide as a better catalyst for its enhanced OER activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗