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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Life-cycle analysis of recycling of post-use plastic to plastic via pyrolysis

Advanced recycling enables the application of post-use plastics (PUP) to produce valuable industrial chemicals and develop markets for recycled feedstocks. Pyrolysis is one of the most common advanced recycling technologies undergoing industrial-scale implementation for converting PUP. This paper presents a life cycle analysis (LCA) to assess greenhouse gas (GHG) emissions, fossil energy, water consumption, and solid waste impacts of converting PUP into new plastics such as high-density and low-density polyethylene (HDPE and LDPE, respectively). Data was collected from eight plastic pyrolysis companies. This study addresses the impacts of pyrolysis plant size and maturity; two substitution rate (SR) cases of pyrolysis oil with fossil-derived feedstocks in steam crackers (5% and a 20% of pyrolysis oil SR); and potentially avoided emissions from traditional end-of-life (EOL) management. Because the conventional feedstock slate of steam crackers in the Unites States is comprised of 94% gases (a mix of ethane, propane, and butane) and 6% naphtha, the 5% SR case looked at polyethylene (PE) derived from 5% pyrolysis oil, 1% naphtha, and 94% gases; while the 20% SR looked at PE derived from 20% pyrolysis oil and 80% gases. Moreover, the results are presented from two perspectives: 1) steam crackers' and 2) plastic recyclers'. In the recyclers' perspective, the results for the 5% SR showed for each kg of PUP used there was a 23% and 18% decrease in GHG emissions for HDPE and LDPE respectively, while the 20% SR showed a 4% and 3% reduction in GHG emissions for HDPE and LDPE respectively compared to virgin plastic. The 20% SR has lower GHG emissions reductions because there is an added step of hydrotreating the pyrolysis oil to remove chlorine concentrations that is not included in the 5% SR scenario. Furthermore, the 5% SR removes most of the naphtha, a more carbon intense feedstock, and replaces it with PUP-based pyrolysis oil, a less carbon intense feedstock. GHG emissions for PUP pyrolysis could be further reduced by 50% and 131% in the United States and European Union respectively if the GHG emissions of current PUP incineration practices were considered as emission reductions credits.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Illuminating the Night: A Survey of Super-Resolution Methods for Nighttime Light Images

Nighttime Light (NTL) images provide critical insights into urbanization, disaster response, and energy consumption. The VIIRS Day/Night Band (DNB) sensor offers high-quality NTL imagery with daily revisit rates, but the available spatial resolution hinders fine-grained accurate analysis. Super-resolution techniques aim to increase the resolution of NTL images, enabling more detailed assessments of infrastructure, light pollution, economic activity, and power outages. However, existing state-of-the-art super-resolution methods designed for natural images struggle with the unique characteristics of NTL data. This work provides a comprehensive review of super-resolution methods across multiple image modalities, evaluates their effectiveness on VI-IRS DNB data, and proposes a multi-modal super-resolution approach tailored to NTL imagery. The proposed approach integrates VIIRS DNB data with road networks and land use information to improve reconstruction accuracy and spatial detail. Code is available for this project athttps://code.ornl.gov/viirs-sr/sr-demos.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Analysis of Automated Fault Detection and Diagnosis Records as an Indicator of HVAC Fault Prevalence: Methodology and Preliminary Results

Faults in commercial buildings can cause energy waste and other performance problems such as reduced occupant comfort, reduced equipment longevity, and increased noise. However, it is currently unknown how commonly faults occur in different equipment types. A method has been developed to estimate the prevalence of faults in air handling units, air terminal units, and rooftop units. This method includes two types of data. The first is data from several automated fault detection and diagnostics (AFDD) software technologies. This type of data provides a large sample that represents a wide range of building types, geographical locations, and equipment types. It includes fault diagnoses from thousands of buildings around the United States, as well as anonymized metadata describing the building and equipment characteristics. The number of fault records is in the order of 107. However, despite the size and richness of the data sample, this data contains some degree of inaccuracy, i.e., false positive and false negative findings. Therefore, the study includes a second type of data, coming from manual inspection of buildings that have had the same AFDD methods applied to them (from the commercial AFDD offerings). Since the field tests are conducted in buildings with AFDD-generated fault prevalence data, they can be combined with the larger sample size to provide insight into the potential biases or lower sensitivity of the AFDD data. Once a library of fault prevalence data is built, it will be studied to provide further insight into the drivers of fault prevalence, for example, whether prevalence is correlated with building type, geographical location (which is tied to climate and to utility rates), building size, etc. This paper describes the methods developed for this study and illustrates them with preliminary data. It discusses some of the challenges of harmonizing disparate outputs from multiple AFDD vendors, application of a unifying fault taxonomy, and fault prevalence metrics.

Ebrahimi Fakhar, Amir↗
DOE OSTI2025

Illuminating the Night: A Survey of Super-Resolution Methods for Nighttime Light Images

Nighttime Light (NTL) images provide critical insights into urbanization, disaster response, and energy consumption. The VIIRS Day/Night Band (DNB) sensor offers high-quality NTL imagery with daily revisit rates, but the available spatial resolution hinders fine-grained accurate analysis. Super-resolution techniques aim to increase the resolution of NTL images, enabling more detailed assessments of infrastructure, light pollution, economic activity, and power outages. However, existing state-of-the-art super-resolution methods designed for natural images struggle with the unique characteristics of NTL data. This work provides a comprehensive review of super-resolution methods across multiple image modalities, evaluates their effectiveness on VIIRS DNB data, and proposes a multi-modal super-resolution approach tailored to NTL imagery. The proposed approach integrates VIIRS DNB data with road networks and land use information to improve reconstruction accuracy and spatial detail. Code is available for this project at https://code.ornl.gov/viirs-sr/sr-demos.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Fermi’s Golden Rule Rate Expression for Transitions Due to Nonadiabatic Derivative Couplings in the Adiabatic Basis

Starting from a general molecular Hamiltonian expressed in the basis of adiabatic electronic and nuclear position states, where a compact and complete expression for the nonadiabatic derivative coupling (NDC) Hamiltonian term is obtained, we provide a general analysis of the Fermi’s golden rule (FGR) rate expression for nonadiabatic transitions between adiabatic states. We then consider a quasi-adiabatic approximation that uses crude adiabatic states and NDC couplings, both evaluated at the minimum potential energy configuration of the initial adiabatic state, for the definition of the zeroth and first-order terms of the Hamiltonian. Although the application of this approximation is rather limited, it allows deriving a general FGR rate expression without further approximation while accounting for non-Condon contribution to the FGR rate arising from momentum operators of NDC terms and its coupling with vibronic displacements. For a generic and widely used model where all nuclear degrees of freedom and environmental effects are represented as linearly coupled harmonic oscillators, we derive a closed-form FGR rate expression that requires only Fourier transform. The resulting rate expression includes quadratic contributions of NDC terms and their couplings to Franck–Condon modes, which require evaluation of two additional bath spectral densities in addition to the conventional one that appears in a typical FGR rate theory based on the Condon approximation. Model calculations for the case where nuclear vibrations consist of both a sharp high-frequency mode and an Ohmic bath spectral density illustrate new features and implications of the rate expression. We then apply our theoretical expression to the nonradiative decay from the first excited singlet state of azulene, which illustrates the utility and implications of our theoretical results.

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

Bench-Scale Testing of a High Efficiency, Ultra-Compact Process for Pre-Combustion CO 2 Capture (Final Report)

The overarching objective of this bench-scale study is to field-validate the technical feasibility of a membrane- and adsorption-enhanced water gas shift (WGS) reaction process that employs a carbon molecular sieve (CMS) membrane reactor (MR) followed by an adsorption reactor (AR) for pre-combustion CO 2 capture while demonstrating progress towards achievement of the overall performance goals of CO 2 capture with 95% CO 2 purity at a cost of electricity (COE) of 30% less than the baseline capture approaches. The main goal of this bench-scale project is to advance the proposed MR-AR transformative CO 2 capture technology to a sufficient maturity level so that our present industrial partners (M&PT and Worley) can potentially adapt the technology for further small pilot-scale testing. The project began at TRL 4, as the system prototype had already been validated in the laboratory on simulated syngas (as part of project DE-FE0026423). The project ended at TRL 5, via scaling-up of the prototype system and testing it on actual syngas at a host site (CAER at the University of Kentucky (UKy)). The project was carried-out in two different phases: In Phase I (during BP1 of the project), the team designed, constructed, and assembled the bench-scale experimental MR-AR system, prepared the membranes, adsorbents, and catalysts, tested the bench-scale unit with simulated syngas to validate functionality, and prepared a preliminary TEA of the technology. In Phase II (during BP2 of the project), the team installed the unit at the test site at the UKy site and completed all utility connections and hookups, field-tested the novel MR-AR process in the bench-scale system using real syngas, collected and analyzed experimental data, and completed a detailed TEA of the technology. A key aim of the project was to identify and address the technical and process risks and to generate information to advance the technology to the next stage of development. All project milestones and success criteria were met. Specifically, the team: (i) designed, constructed and assembled a bench scale system that handled 1 – 5 scfm syngas and tested its functionality with simulated syngas; (ii) prepared high performance CMS membrane tubes (ID: 3.5 mm, OD: 5.7 mm, 30” long) that meet the target H 2 permeance ( > 1 m 3 /(m 2 .hr.bar) or (> 370.3 GPU)) and a target H 2 /CO selectivity >80 at the relevant temperature (up to 300oC) and pressure conditions (up to 25 bar) with a <10% decline in performance over each 250 hr. testing period (iii) procured commercial sour-shift catalyst in sufficient quantity and prepared up to 10 kg of pelletized adsorbent for use at relevant conditions (250oC 2.5wt.% and target sorbent attrition rate < 0.2; (iv) installed the bench-scale unit at the test site (UKy) and tested the MR-AR technology using real syngas for over 250 hr. for both static and flow experiments; (v) updated the TEA analysis based on bench-scale data and met CO 2 capture goals of 95% CO 2 purity at a cost of electricity 30% less than baseline capture approaches. The CMS membranes, HTC adsorbents and catalysts employed all exhibited very robust and stable performance during the long-term run (over a >250 hr live syngas run). Furthermore, the proposed MR-AR IGCC system achieved a LCOE with a N 2 sale price of $\$$ 30/ton, with N 2 compression (no N 2 compression) of 101.2 $\$$/MWh (95.3 $\$$/MWh), which represents a 29.8% (33.9%) LCOE reduction in the baseline IGCC with carbon capture of 144.2 $\$$/MWh. The proposed MR-AR IGCC delivers a CO 2 capture cost of 44.8 $\$$/tonne (39.9 $\$$/tonne) vs 98.1 $\$$/tonne of the baseline capture case and a net power production of 586 MWe (623 MWe) vs 556 MWe of the baseline capture case.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Multiphysics Simulations of MSRE with NEAMS Thermal Hydraulics Tools

This report documents the benchmarks being developed and simulations performed using tools and codes developed under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, utilizing MSRE experimental data. In FY23, three main work scopes were investigated under the NEAMS MSR work package at ANL. The first scope investigated the Griffin-SAM coupling model for simulating the pump startup transient experiment of MSRE. The analyses start with a simple model (single-channel, single-lattice), gradually adding more details (multi-channel, full-core) into the model. The results show that the reactivity loss curve is very sensitive to the axial boundary conditions and the radial core discretization. The simple model can predict a similar reactivity trend as that of the more sophisticated model, which is likely due to error cancellation. Accurately modeling the axial boundary condition may further improve the reactivity trend but would require significant efforts to generate the mesh of the MSRE inlet and upper plenum. The core channel radial discretization for the Griffin-SAM coupled model also depends on the flow distribution. Given the complex geometry in the inlet plenum, the flow distribution needed to be calculated from CFD analysis, which was performed using the NekRS code. This analysis employed a MSRE CAD model developed by Copenhagen Atomics. The CAD model was disassembled to keep the inlet plenum region only, which was subsequently cleaned and modified so that the mesh generated is under the memory limit. The results are merged to a few radial regions to show that the flow rate is highest in the central region. This would be useful for future improvement of the Griffin-SAM coupling model of the MSRE core. The last task investigated is tritium transport modeling using the standalone SAM code. This task aimed to initiate the effort to demonstrate and validate the tritium transport model implemented in SAM. The preliminary investigation employed an MSRE model consisting of the primary loop. Three tritium transport pathways were examined including the retention in the graphite, the permeation through the HX tube wall, and the removal from the off-gas system. The results compare well with the MSRE data, but improvements are still needed on the initial conditions (i.e., the present state may not have reached equilibrium), the boundary conditions, the off-gas system modeling, and a better numerical strategy to reach the equilibrium state.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Modeling direct air carbon capture and storage in a 1.5 °C climate future using historical analogs

Limiting the rise in global temperature to 1.5 °C will rely, in part, on technologies to remove CO 2 from the atmosphere. However, many carbon dioxide removal (CDR) technologies are in the early stages of development, and there is limited data to inform predictions of their future adoption. Here, we present an approach to model adoption of early-stage technologies such as CDR and apply it to direct air carbon capture and storage (DACCS). Our approach combines empirical data on historical technology analogs and early adoption indicators to model a range of feasible growth pathways. We use these pathways as inputs to an integrated assessment model (the Global Change Analysis Model, GCAM) and evaluate their effects under an emissions policy to limit end-of-century temperature change to 1.5 °C. Adoption varies widely across analogs, which share different strategic similarities with DACCS. If DACCS growth mirrors high-growth analogs (e.g., solar photovoltaics), it can reach up to 4.9 GtCO 2 removal by midcentury, compared to as low as 0.2 GtCO 2 for low-growth analogs (e.g., natural gas pipelines). For these slower growing analogs, unabated fossil fuel generation in 2050 is reduced by 44% compared to high-growth analogs, with implications for energy investments and stranded assets. Residual emissions at the end of the century are also substantially lower (by up to 43% and 34% in transportation and industry) under lower DACCS scenarios. The large variation in growth rates observed for different analogs can also point to policy takeaways for enabling DACCS.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Dual-loop Solvent-based CCS for Net Negative CO 2 Emissions with Lower Cost

This final technical report details the successful design, construction, and operational validation of an innovative dual-loop CO 2 capture technology designed to achieve deep decarbonization (>99%) from Natural Gas Combined Cycle (NGCC) power plants that results in the electricity with carbon intensity of approximate 42 kg CO 2 -eq/MWh, less than the electricity produced by solar PV. The integrated process couples a primary aqueous solvent (in this project, a water lean solvent – WLS) absorption loop for bulk CO 2 removal with a secondary potassium hydroxide (KOH) polishing loop featuring electrochemical regeneration. This architecture leverages the higher exergy efficiency of the primary loop while utilizing the fastest kinetic of the secondary loop to capture dilute residual CO 2 , achieving an overall capture rate of 99.9% and co-producing pure hydrogen after moisture being condensed and dehydrated. Technical feasibility was established through a comprehensive 2,000-hour experimental campaign on a bench-scale fully-integrated unit (using 4” absorber and 4” stripper) with the feeding flue gas flowrate in the range of 8-20 cfm, confirming the attainment of Technology Readiness Level (TRL) 4. The project executed extensive parametric testing followed by 1,000 hours of continuous steady-state testing, demonstrating exceptional process stability with the electrochemical regenerator exhibiting less than a 10% reduction in electrical conductivity over the duration of the campaign. Operational characterization gathering on the bench unit revealed distinct energy profiles for the hybrid system: the primary loop required approximately 280 kJ mol -1 for bulk removal, while the polishing loop required approximately 1,600 kJ mol -1 specifically when reducing dilute CO 2 concentrations from ~740 ppm down to <50 ppm. (Please note those energy values/numbers can only be viewed as relative relationship and should not be extrapolated as absolute values required for CO 2 capture). Furthermore, dynamic testing validated the system’s flexibility for utility applications, demonstrating a rapid process response time of <30 minutes to changes in flue gas flowrate. Emission monitoring confirmed that the dual-loop architecture effectively mitigates solvent losses, utilizing a water wash to remove entrained aerosols to <1 ppm. The Techno-Economic Analysis (TEA) indicates a cost of capture of $\$$59.3/tonne and a Levelized Cost of Electricity (LCOE) of 71.7 $\$$/MWh at the overall capture efficiency of 99.8% of total carbon in the flue gas stream, with sensitivity analysis identifying an economic optimum when the primary loop captures 97% of the total CO 2 . A Life Cycle Assessment (LCA) confirms the technology’s potential for net-negative emissions, determining a Global Warming Potential (GWP) of 52 kg CO 2 -eq/MWh—significantly lower than the baseline—which further decreases to 42 kg CO 2 -eq/MWh when crediting the displacement of conventional hydrogen production.

03 NATURAL GAS↗
DOE OSTI2025

DROP DURABILITY ASSESSMENT OF ELECTRONIC ASSEMBLIES UNDER OFF-AXIS LOADING WITH SKEWED FIXTURES

This thesis studies drop durability of electronic assemblies when the acceleration vector is oriented at 45° to the out-of-plane direction of the circuit card. The off-axis drop tests are accomplished with a skewed fixture and are conducted as a proxy for multiaxial drop testing. Advanced shock testing and vibration test methods have been developed over the last few decades to better represent real-world field environments during ground-based laboratory testing. However, many of these test methods require expensive and specialized equipment not available in most laboratories. An alternative approach for approximating simultaneous loading along multiple axes on conventional equipment utilizes skewed fixtures which have seen use in off-axis random vibration and drop impact testing. These methods generally rely on the conversion of a uniaxial input load from the test equipment (using a uniaxial drop tower or shaker) into a multiaxial load when resolved in the reference frame of the test article (mounted on a skewed fixture). Skewed fixture design is presented and recommendations for conducting skewed angle drop testing are introduced based on local measurements along the skewed face of the fixture to accurately monitor the impact event. Characterization tests were performed with a skewed fixture, at simultaneous acceleration loads from 500 to 3,000 g in two (in-plane and out-of-plane) directions, while meeting standard time domain tolerances. Upon experimental characterization, drop shock durability tests were conducted on a printed circuit assembly (PCA). Mean drops-to-failure were measured and quantified with Weibull statistics. Dominant solder joint failure modes were identified via failure analysis. Prior work on inclined angle impact testing is limited, and the majority of solder joint interconnect level fatigue studies are conducted considering perpendicular loading normal the circuit card. Low-cycle fatigue curves are generated based on plastic strain and plastic work density within the solder joint. A multiscale nonlinear finite element model is used to relate board-level flexure to solder joint interconnect level plastic strain. A high strain rate solder constitutive model allows for accurate modeling of solder plasticity resulting from high-impact drop shock. Fatigue parameters are computed from the Coffin-Manson relation and Palmgren-Miner damage accumulation. This work serves to apply established low-cycle fatigue methods for conventional drop shock loading (impact normal to circuit card) to non-perpendicular loading with a skewed fixture.

Hower, Jonathan [Kansas City National Security Cam↗
DOE OSTI2025

Fermi-Based Kinetic Model for the Sabatier Reaction: Sabatier Principle and Beyond It

The CO 2 methanation reaction (aka the Sabatier reaction) is one of the important carbon utilization technologies to reduce atmospheric greenhouse gases. In this study, kinetic modeling of the Sabatier reaction proceeding via the CO route has been presented by considering weak and strong chemisorption concepts rooted in electronic theory. Based on the single-route mechanism of the Sabatier reaction, the dependence of the reaction rate on the position of the catalyst Fermi level with respect to the antibonding states of the reagent (CO 2 ) and the product (CH 4 ), is demonstrated with the classic Sabatier volcano-shape. Furthermore, the model was applied to explain experimental results of reaction rates for Ni- and Ru-based catalytic systems and to understand origin of enhancement of turnover frequencies established for dynamic catalysis.

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

Accelerating Low-Income Financing and Transactions (LIFT) for Solar Access Everywhere (Final Technical Report)

The Accelerating Low-Income Financing and Transactions (LIFT) for Solar Access Everywhere project’s goal was to expand Low-to-Moderate Income (LMI) solar access for homeowners and renters. The LIFT project researched and gathered data on 453 LMI community solar project across the country. Following three years of research, the project delivered three groundbreaking research papers in June 2022, focused on 1) customer experience, 2) the growth of community solar programs, and 3) project-level financial best practices for serving LMI communities. These were followed by a user-friendly web-based Toolkit allowing users to interact with project data and key findings in November 2022. The customer experience research examined community solar subscribers’ primary motivations to join and remain satisfied with projects. Our research identified 453 projects across the country that dedicated some portion of the system capacity to LMI households. Seventeen of these projects participated in the LIFT customer experience research, allowing the project team to survey their customers and gain insight into how LMI subscribers feel about community solar and the programs that serve them. Subscribers in our sample indicated that the most critical issue that motivated them to participate in their program, however, was not savings but helping the environment. This was true for both LMI and non-LMI subscribers. Helping the environment was also the most important issue for LMI subscribers to measure how well their program was working for them. LIFT also explored how rapidly community solar has grown since its inception in 2006, publishing results in the Growth of U.S. Community Solar Serving LMI Households report. The results showed that community solar projects serving LMI households are one of the fastest growing segments of the solar industry. The report identifies and recommends ways developers should overcome real or perceived risks to LMI customer acquisition and subscriber management. Through the analysis of community solar project finance research, LIFT showed that most community solar projects serving LMI households are financed in the same ways mainstream community solar projects are financed. The value stacks and financial returns are no different, although LMI inclusion and participation rate varied across programs in our sample, ranging from between 10% and 100%. Based on the findings from the LIFT research, the team built a web-based user-friendly Toolkit, consisting of case studies, project finance best practices, and several tools built around the national dataset of 453 community solar projects that serve LMI households. These allow users to engage with the dataset in multiple ways; to explore the landscape of LMI community solar in the U.S., and to design community solar projects to optimize LMI inclusion, equity, and savings levels. The Toolkit also includes a library of LIFT-generated and LIFT-curated resources for users to learn more about how to best serve LMI communities through community solar. LIFT officially published the Toolkit on October 31, 2022, followed by a launch event (public webinar) on November 17, 2022. The core LIFT partners continue to engage in outreach and dissemination efforts to promote the LIFT Toolkit and research publications. Our driving motivation is to continue enabling solar developers to leverage the findings of this three-year research effort. By implication, the LIFT Toolkit is designed for use by utilities, energy service providers, and financiers or investors as a learning and decision-making tool to rapidly scale project models that optimize LMI inclusion and maximize real household savings.

14 SOLAR ENERGY↗
DOE OSTI2024

On the Representativity of Electrode Microstructure Parameters and Their Electrochemical Response for Lithium Ion Batteries

Lithium-ion battery electrochemical models require an accurate description of the electrodes microstructures to be predictive that can be achieved through nanoscale imaging. Such observations are however limited by their field of view (FOV), as they provide only a subset of the whole electrode volume that does not necessarily represent the whole electrode microstructure heterogeneity, and therefore can bias the microstructure analysis. A microstructure scale electrochemical model was used to investigate lithium plating onset, material non-uniform utilization, and in-plane heterogeneities for an NMC-graphite full cell. To evaluate the representativeness, and thus relevance, of these model predictions, a coupled representativity analysis has been performed on the microstructure parameters and, in a novel way, on the full cell electrochemical response. Electrode microstructure parameters representativeness has been first quantified using the representative volume element (RVE) methodology. The RVE major flaw is that ultimately it can only conclude if a FOV contains representative subvolumes of the FOV, but not if the FOV itself is representative of the electrode volume. Analysis can conclude negatively ('FOV is not representative'), but not positively ('FOV is representative'). One major contribution of this work was to quantify the convergence of the RVE size with the FOV, to actually investigate the FOV representativeness and thus partly remedy this intrinsic limitation. The analysis determined that performing a standard RVE calculation, without exploring its FOV convergence, is likely to strongly underestimate the actual RVE size. The new RVE methodology has been automated in the NREL open-source Microstructure Analysis Toolbox (MATBOX) and is available to the battery community. Representativeness of microstructure parameters is however only an intermediate step, as the end-results of an electrochemical model are performances predictions. Indeed, what is the practical consequence of a given deviation for a microstructure parameter? The microstructure parameter deviation propagations to the 3D microstructure scale electrochemical response have been then quantified for different charge rates. This defines a threshold for the microstructure parameters FOV for a desired maximum deviation of the electrochemical response. Such deviation propagation analysis is analogous to error propagation analysis and is necessary to determine the relevance of microstructure scale model predictions for macroscale predictions. Electrochemical model shows cell representative section areas are increasing with C-rate, due to higher in-plane heterogeneities, indicating larger FOVs are required specifically for fast charge modeling. Therefore, we introduced the novel concept of electrochemical RVE (eRVE) that is a function of the operating conditions (thus defined as a dynamic RVE), with an increasing dependence with the C-rate. Representativity analysis of the investigated cell determined a FOV of 144.4 x 54.4 m2 is large enough to establish a convergence on the representative section areas for low to intermediate C-rate (=2.5C), but not large enough to conclude for higher rates. This work aims to emphasize the importance of representativity analysis for LIB electrode microstructures, as it is required to estimate the error, and thus the relevance, of microstructure parameters intended to be used in macroscale models. The methodology and results can help researchers to select the relevant imaging and associated FOV required to provide accurate enough microstructure parameters.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Cation-Driven Assembly of Bilayered Vanadium Oxide and Graphene Oxide Nanoflakes to Form Two-Dimensional Heterostructure Electrodes for Li-Ion Batteries

Lithium preintercalated bilayered vanadium oxide (LVO or δ-Li x V 2 O 5 ·nH 2 O) and graphene oxide (GO) nanoflakes were assembled using a concentrated lithium chloride solution and annealed under vacuum at 200 °C to form two-dimensional (2D) δ-Li x V 2 O 5 ·nH 2 O and reduced GO (rGO) heterostructures. Here we found that the Li + ions from LiCl enhanced the oxide/carbon heterointerface formation and served as stabilizing ions to improve structural and electrochemical stability. The graphitic content of the heterostructure could be easily controlled by changing the initial GO concentration prior to assembly. We found that increasing the GO content in our heterostructure composition helped inhibit the electrochemical degradation of LVO during cycling and improved the rate capability of the heterostructure. A combination of scanning electron microscopy and X-ray diffraction was used to help confirm that a 2D heterointerface formed between LVO and GO, and the final phase composition was determined using energy-dispersive X-ray spectroscopy and thermogravimetric analysis. Scanning transmission electron microscopy and electron energy-loss spectroscopy were additionally used to examine the heterostructures at high resolution, mapping the orientations of rGO and LVO layers and locally imaging their interlayer spacings. Further, electrochemical cycling of the cation-assembled LVO/rGO heterostructures in Li-ion cells with a non-aqueous electrolyte revealed that increasing the rGO content led to improved cycling stability and rate performance, despite slightly decreased charge storage capacity. The heterostructures with 0, 10, 20, and 35 wt % rGO exhibited capacities of 237, 216, 174, and 150 mAh g –1 , respectively. Moreover, the LVO/rGO-35 wt % and LVO/rGO-20 wt % heterostructures retained 75% (110 mAh g–1) and 67% (120 mAh g –1 ) of their initial capacities after increasing the specific current from 20 to 200 mA g –1 , while the LVO/rGO-10 wt % sample retained only 48% (107 mAh g –1 ) of its initial capacity under the same cycling conditions. In addition, the cation-assembled LVO/rGO electrodes exhibited enhanced electrochemical stability compared to electrodes prepared through physical mixing of LVO and GO nanoflakes in the same ratios as the heterostructure electrodes, further revealing the stabilizing effect of a 2D heterointerface. The cation-driven assembly approach, explored in this work using Li + cations, was found to induce and stabilize the formation of stacked 2D layers of rGO and exfoliated LVO. The reported assembly methodology can be applied for a variety of systems utilizing 2D materials with complementary properties for applications as electrodes in energy storage devices.

25 ENERGY STORAGE↗
DOE OSTI2023

Air quality and comfort constrained energy efficient operation of multi-zone buildings

Maintaining indoor air quality (IAQ) through effective ventilation is essential for the well-being and productivity of building occupants. Control strategies aimed at improving the efficiency of heating, ventilation and air conditioning (HVAC) systems must jointly determine ventilation and heating and cooling processes. Here, in this paper, we study the problem of minimizing the energy consumption of the HVAC system in a multi-zone building, while meeting thermal comfort and IAQ requirements. We first perform a steady state analysis of the zonal carbon dioxide (CO 2 ) concentration and the temperature dynamics. The resulting expressions are convex in the zonal mass flow rates and zonal temperatures. Guided by the steady state solutions for meeting the thermal comfort constraints, we develop two control policies for improving the energy efficiency of building HVAC systems while jointly satisfying indoor temperature and IAQ constraints. We compare the performance of our proposed approaches with those of multiple baseline approaches which implement separate regimes for controlling zonal temperature and IAQ for a typical work-day in a multi-zone campus building. We have evaluated the performance of our proposed approaches under varying levels of flexibility in zonal temperatures. We have shown that zonal temperature flexibility can result in energy savings up to 32% (for the same control strategies) as compared to the case where no such flexibility is permitted. Our proposed approaches were seen to offer potential savings of nearly 29% compared to the baseline.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

An assessment of power flexibility from commercial building cooling systems in the United States

Understanding varying characteristics and aggregate potential of power flexibility from different building types considering regional diversity is critically important to actively engaging building resources in future eco-friendly, low-cost, and sustainable power systems. This paper presents a comprehensive characteristics analysis and potential assessment of the power flexibility from heating, ventilation, and air conditioning (HVAC) loads in commercial buildings in the U.S. using a simulation-based method. In this method, commercial buildings are first grouped by building types and climate regions. The U.S. Department of Energy Commercial Prototype Building Models are used to represent an average building in each group and are simulated to characterize corresponding power flexibility. Based on building survey data, the number of commercial buildings in each group is estimated and used to calculate aggregate power flexibility. It is found that HVAC loads in commercial buildings offer more flexibility for increasing power consumption than for decreasing it. The power consumption of commercial buildings in the U.S. can be increased by 46 GW and decreased by 40 GW on peak summer days. Among all commercial building types, standalone retail buildings provide the most absolute flexibility while the medium office buildings have the most flexibility as a percentage of the rated power consumption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Mapathons versus automated feature extraction: a comparative analysis for strengthening immunization microplanning

Background: Social instability and logistical factors like the displacement of vulnerable populations, the difficulty of accessing these populations, and the lack of geographic information for hard-to-reach areas continue to serve as barriers to global essential immunizations (EI). Microplanning, a population-based, healthcare intervention planning method has begun to leverage geographic information system (GIS) technology and geospatial methods to improve the remote identification and mapping of vulnerable populations to ensure inclusion in outreach and immunization services, when feasible. We compare two methods of accomplishing a remote inventory of building locations to assess their accuracy and similarity to currently employed microplan line-lists in the study area. Methods: The outputs of a crowd-sourced digitization effort, or mapathon, were compared to those of a machine-learning algorithm for digitization, referred to as automatic feature extraction (AFE). The following accuracy assessments were employed to determine the performance of each feature generation method: (1) an agreement analysis of the two methods assessed the occurrence of matches across the two outputs, where agreements were labeled as “befriended” and disagreements as “lonely”; (2) true and false positive percentages of each method were calculated in comparison to satellite imagery; (3) counts of features generated from both the mapathon and AFE were statistically compared to the number of features listed in the microplan line-list for the study area; and (4) population estimates for both feature generation method were determined for every structure identified assuming a total of three households per compound, with each household averaging two adults and 5 children. Results: The mapathon and AFE outputs detected 92,713 and 53,150 features, respectively. A higher proportion (30%) of AFE features were befriended compared with befriended mapathon points (28%). The AFE had a higher true positive rate (90.5%) of identifying structures than the mapathon (84.5%). The difference in the average number of features identified per area between the microplan and mapathon points was larger (t = 3.56) than the microplan and AFE (t = -2.09) (alpha = 0.05). Conclusions: Our findings indicate AFE outputs had higher agreement (i.e., befriended), slightly higher likelihood of correctly identifying a structure, and were more similar to the local microplan line-lists than the mapathon outputs. These findings suggest AFE may be more accurate for identifying structures in high-resolution satellite imagery than mapathons. However, they both had their advantages and the ideal method would utilize both methods in tandem.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Utilizing metal cation reactions with carbonyl sulfide to remove isobaric interferences in tandem inductively coupled plasma mass spectrometry analyses

Carbonyl sulfide (OCS) was used as a reaction gas to investigate gas phase metal (M + ) ion-molecule reactions using the Agilent 8900 inductively coupled plasma tandem mass spectrometer (ICP-MS/MS) to yield insight on how this gas may be used to remove isobaric interferences in analytical measurements. The experimental work was paired with density functional theory (DFT) calculations of the reaction enthalpy to predict whether M + will react with OCS. A multi-element standard containing 46 elements ranging from 9 to 208 u was analyzed in the presence and absence of OCS. When a reaction was observed, the dominant product was the sulfide (MS + ). Oxide products were also observed for many M + but formation was less efficient with OCS than previously observed with other reaction gases. This is likely due to the weaker OC-S bond that makes MS + formation more favorable. Increasing the flow rate from 0.1 to 0.2 mL/min (corresponding to a change in reaction gas pressure from 0.35 to 0.53 Pa (2.6 to 4.0 mTorr)) generally resulted in greater MS + production, including the secondary product MS 2 + for a few cations. The early lanthanide series ions (La + , Ce + , Pr + and Nd + ) produced greater quantities of MO + at the higher pressure, although MS + products were still the dominant product. The DFT-predicted reaction enthalpies were consistent with the observed sulfide formation, with an accuracy >90%; however, model predictions were less accurate for the minor and higher order products (< 77% for MO + ). Finally, the work presented here continues a systematic study of ion-molecule reactions in ICP-MS/MS to understand and develop new and novel ways to analyze complex mixtures with minimal pre-analysis treatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗