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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Area 2: Inexpensive Monitoring and Uncertainty Assessment of CO 2 Plume Migration using Injection Data

In-depth understanding of the long-term fate of CO₂ in the subsurface requires study and analysis of the reservoir formation, the overlaying caprock formation, and adjacent faults. Because there is significant uncertainty in predicting the location and extent of geologic heterogeneity that can impact the future migration of CO₂ in the subsurface, there is a need to develop algorithms that can reliably quantify this uncertainty in plume migration. This project is focused on the development of a model selection algorithm that refines an initial suite of subsurface models representing the prior uncertainty to create a posterior set of subsurface models that reflect injection performance consistent with that observed. Such posterior models can be used to represent uncertainty in the future migration of the CO₂ plume. Because only injection data is required, the method provides a very inexpensive method to map the migration of the plume and the associated uncertainty in migration paths. The model selection method developed as part of this project mainly consists of assessing the connectivity/dynamic characteristics of a large prior ensemble of models, grouping the models on the basis of their expected dynamic response, selecting the subgroup of models that most closely yield dynamic response closest to the observed dynamic data, and finally quantifying the uncertainty in plume migration using the selected subset of models. The main accomplishment of the project is the development of a software module within the SGEMS earth modeling software package that implements the model selection methodology. This software module was subsequently applied to analyze CO₂ plume migration in two field projects – the In Salah CO₂ Injection project in Algeria and CO₂ injection into the Utsira formation in Norway. These applications of the software revealed that the proxies developed in this project for quickly assessing the dynamic characteristics of the reservoir were highly efficient and yielded accurate grouping of reservoir models. The plume migration paths probabilistically assessed by the method were confirmed by field observations and auxiliary data. The report also documents the application of the software to answer practical questions such as the optimum location of monitoring wells to reliably assess the migration of CO₂ plume, the effect of CO₂-rock interactions on plume migration and the ability to detect the plume under those conditions and the effect of a slow, unresolved leak on the predictions of plume migration.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Characterizing Performance of Freshwater Wetland Methane Models Across Time Scales at FLUXNET-CH 4 Sites Using Wavelet Analyses

Process-based land surface models are important tools for estimating global wetland methane (CH 4 ) emissions and projecting their behavior across space and time. So far there are no performance assessments of model responses to drivers at multiple time scales. In this study, we apply wavelet analysis to identify the dominant time scales contributing to model uncertainty in the frequency domain. We evaluate seven wetland models at 23 eddy covariance tower sites. Our study first characterizes site-level patterns of freshwater wetland CH 4 fluxes (FCH 4 ) at different time scales. A Monte Carlo approach was developed to incorporate flux observation error to avoid misidentification of the time scales that dominate model error. Our results suggest that (a) significant model-observation disagreements are mainly at multi-day time scales (<15 days); (b) most of the models can capture the CH 4 variability at monthly and seasonal time scales (>32 days) for the boreal and Arctic tundra wetland sites but have significant bias in variability at seasonal time scales for temperate and tropical/subtropical sites; (c) model errors exhibit increasing power spectrum as time scale increases, indicating that biases at time scales <5 days could contribute to persistent systematic biases on longer time scales; and (d) differences in error pattern are related to model structure (e.g., proxy of CH 4 production). Our evaluation suggests the need to accurately replicate FCH 4 variability, especially at short time scales, in future wetland CH 4 model developments.

58 GEOSCIENCES↗
NASA NTRS2013

The Antarctic Search for Meteorites: A Model for Deep Space Exploration

In an era of shrinking buying power and reduced flight opportunities, NASA must extract the greatest possible value from all sources of insight into the future of human space exploration. Antarctica is one such source. The history of Antarctic exploration has many political and technical parallels with the development of space, and Antarctica's remoteness and harsh climate make it an excellent proxy for space (e.g., [1,2]). Links between exploration of space and of the Antarctic date back to the International Geophysical Year of 1957-1958, which saw both the launch of Sputnik 1 and the establishment of a station at the South Pole. The Antarctic Search for Meteorites (ANSMET) is an annual expedition to the south polar plateau to collect meteorites. Although its intent is not to simulate a space mission, the handful of astronauts who have participated in ANSMET agree that it is very similar to a long-duration space flight. Independently, NASA and other space agencies have simulated deep space exploration missions in "analog" activities at remote field sites on Earth (e.g., [3]). These include NASA Extreme Environment Mission Operations (NEEMO) [4,5], Desert Research And Technology Studies (Desert RATS) [6,7], and the Pavilion Lake Research Project (PLRP or simply Pavilion Lake) [8]. This report focuses on NEEMO, Desert RATS, and PLRP because of the author's firsthand experience with them. Other noteworthy analogs, such as the arctic Haughton Mars Project and the European Space Agency's underground Cooperative Adventure for Valuing and Exercising human behavior and performance Skills (CAVES), are not treated here. NASA analogs often include fully staffed control centers, astronauts serving as crew, and realistic mission timelines lasting one to two weeks. Analogs have provided key insights into system architectures and operational concepts for the future human exploration of deep space. They have pioneered techniques for human communication with significant speed-of-light delays, for conducting spacewalks on natural objects with negligible surface gravity, and for empowering exploration crews to work with reduced dependence on a ground control center. They have field-tested dozens of emerging technologies including spacewalking tools and full-scale prototype vehicles and habitats. They have provided valuable experience for astronauts preparing for their first space flight, and for flown crewmembers who will take command roles on later flights. Some analogs, especially PLRP, have connected observers in the field with science teams in remotely located control centers to produce high-quality, publishable scientific results. The analogs have accomplished all of this at a tiny fraction of the cost of an actual space flight. This report treats ANSMET as space flight analog. The chapter following this introduction describes ANSMET in depth. The report then presents data on logistics and crew considerations that may be useful for developers of future human space exploration missions. It offers detailed comparisons between ANSMET and past, present, and future space flights on the Space Shuttle, the International Space Station (ISS), and a proposed Mars mission. Those comparisons are intended to complement the work of Eppler [2], who compares ANSMET to the Apollo moon flights. This report also compares ANSMET with the Desert RATS, NEEMO, and PLRP analogs. It then presents observations and makes recommendations related to ANSMET's value as a simulated space mission. The report ends with a short conclusion. The remainder of this introductory chapter provides background material to help readers interpret the rest of the report. It gives brief overviews of Space Shuttle and ISS missions along with information on a notional future human flight to Mars. It also presents the general features of three of NASA's space flight "analog" projects. With those points of reference in place, the chapter concludes with an overview of ANSMET.

Love, Stanley G.↗
DOE OSTI2016

Association Between Anticholinergic Medication Use and Cognition, Brain Metabolism, and Brain Atrophy in Cognitively Normal Older Adults

Importance of this Paper: The use of anticholinergic (AC) medication is linked to cognitive impairment and an increased risk of dementia. To our knowledge, this is the first study to investigate the association between AC medication use and neuroimaging biomarkers of brain metabolism and atrophy as a proxy for understanding the underlying biology of the clinical effects of AC medications. Objective: To assess the association between AC medication use and cognition, glucose metabolism, and brain atrophy in cognitively normal older adults from the Alzheimer’s Disease Neuroimaging Initiative (ADNI) and the Indiana Memory and Aging Study (IMAS). Design, Setting, and Participants: The ADNI and IMAS are longitudinal studies with cognitive, neuroimaging, and other data collected at regular intervals in clinical and academic research settings. For the participants in the ADNI, visits are repeated 3, 6, and 12 months after the baseline visit and then annually. For the participants in the IMAS, visits are repeated every 18 months after the baseline visit (402 cognitively normal older adults in the ADNI and 49 cognitively normal older adults in the IMAS were included in the present analysis). Participants were either taking (hereafter referred to as the AC + participants [52 from the ADNI and 8 from the IMAS]) or not taking (hereafter referred to as the AC - participants [350 from the ADNI and 41 from the IMAS]) at least 1 medication with medium or high AC activity. Data analysis for this study was performed in November 2015. Main Outcomes and Measures: Cognitive scores, mean fludeoxyglucose F 18 standardized uptake value ratio (participants from the ADNI only), and brain atrophy measures from structural magnetic resonance imaging were compared between AC + participants and AC - participants after adjusting for potential confounders. The total AC burden score was calculated and was related to target measures. The association of AC use and longitudinal clinical decline (mean [SD] follow-up period, 32.1 [24.7] months [range, 6-108 months]) was examined using Cox regression. Results: The 52 AC + participants (mean [SD] age, 73.3 [6.6] years) from the ADNI showed lower mean scores on Weschler Memory Scale–Revised Logical Memory Immediate Recall (raw mean scores: 13.27 for AC + participants and 14.16 for AC - participants; P = .04) and the Trail Making Test Part B (raw mean scores: 97.85 seconds for AC + participants and 82.61 seconds for AC - participants; P = .04) and a lower executive function composite score (raw mean scores: 0.58 for AC + participants and 0.78 for AC - participants; P = .04) than the 350 AC - participants (mean [SD] age, 73.3 [5.8] years) from the ADNI. Reduced total cortical volume and temporal lobe cortical thickness and greater lateral ventricle and inferior lateral ventricle volumes were seen in the AC + participants relative to the AC - participants. Conclusions and Relevance of this Paper: The use of AC medication was associated with increased brain atrophy and dysfunction and clinical decline. Thus and finally, use of AC medication among older adults should likely be discouraged if alternative therapies are available.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Analysis of Oil and Gas Ethane and Methane Emissions in the Southcentral and Eastern United States Using Four Seasons of Continuous Aircraft Ethane Measurements

In the last decade, much work has been done to better understand methane (CH 4 ) emissions from the oil and gas (O&G) industry in the United States. Ethane (C 2 H 6 ), a gas that is co-emitted with thermogenic sources of CH 4 , is emitted in the US predominantly by the O&G sector. Here, in this study, we perform an inverse analysis on 200 h of atmospheric boundary layer C 2 H 6 measurements to estimate C 2 H 6 emissions from the US O&G sector. Measurements were collected from 2017 to 2019 as part of the Atmospheric Carbon and Transport (ACT) America aircraft campaign and encompass much of the central and eastern United States. We find that for the fall, winter, and spring campaigns, C 2 H 6 data consistently exceeds values that would be expected based on EPA O&G leak rate estimates by more than 50%. C 2 H 6 observations from the summer 2019 data set show significantly lower C 2 H 6 enhancements in the southcentral region that cannot be reconciled with data from the other three seasons, either due to complex meteorological conditions or a temporal shift in the emissions. Combining the fall, winter, and spring C 2 H 6 posterior emissions estimate to an inventory of O&G CH 4 emissions, we estimate that O&G CH 4 emissions are larger than EPA inventory values by 48%–76%. Uncertainties in the gas composition data limit the accuracy of using C 2 H 6 as a proxy for O&G CH 4 emissions. These limits could be resolved retroactively by increasing the availability of industry-collected gas composition data.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2020

Evaluation of Arctic Warming in Mid-Pliocene Climate Simulations

Palaeoclimate simulations improve our understanding of the climate, inform us about the performance of climate models in a different climate scenario, and help to identify robust features of the climate system. Here, we analyse Arctic warming in an ensemble of 16 simulations of the mid-Pliocene Warm Period (mPWP), derived from the Pliocene Model Intercomparison Project Phase 2 (PlioMIP2). The PlioMIP2 ensemble simulates Arctic (60–90∘ N) annual mean surface air temperature (SAT) increases of 3.7 to 11.6 ∘C compared to the pre-industrial period, with a multi-model mean (MMM) increase of 7.2 ∘C. The Arctic warming amplification ratio relative to global SAT anomalies in the ensemble ranges from 1.8 to 3.1 (MMM is 2.3). Sea ice extent anomalies range from −3.0 to −10.4×106 km2, with a MMM anomaly of −5.6×106 km2, which constitutes a decrease of 53 % compared to the pre-industrial period. The majority (11 out of 16) of models simulate summer sea-ice-free conditions (≤1×106 km2) in their mPWP simulation. The ensemble tends to underestimate SAT in the Arctic when compared to available reconstructions, although the degree of underestimation varies strongly between the simulations. The simulations with the highest Arctic SAT anomalies tend to match the proxy dataset in its current form better. The ensemble shows some agreement with reconstructions of sea ice, particularly with regard to seasonal sea ice. Large uncertainties limit the confidence that can be placed in the findings and the compatibility of the different proxy datasets. We show that while reducing uncertainties in the reconstructions could decrease the SAT data–model discord substantially, further improvements are likely to be found in enhanced boundary conditions or model physics. Lastly, we compare the Arctic warming in the mPWP to projections of future Arctic warming and find that the PlioMIP2 ensemble simulates greater Arctic amplification than CMIP5 future climate simulations and an increase instead of a decrease in Atlantic Meridional Overturning Circulation (AMOC) strength compared to pre-industrial period. The results highlight the importance of slow feedbacks in equilibrium climate simulations, and that caution must be taken when using simulations of the mPWP as an analogue for future climate change.

Palaeoclimate simulations↗
DOE OSTI2016

A fundamental plane for long gamma-ray bursts with X-ray plateaus

A class of long gamma-ray bursts (GRBs) presenting light curves with an extended plateau phase in their X-ray afterglows obeys a correlation between the rest-frame end-time of the plateau, T {sub a}, and its corresponding X-ray luminosity, L {sub a}, (Dainotti et al). In this work we perform an analysis of a total sample of 176 Swift GRBs with known redshifts, exhibiting afterglow plateaus. By adding a third parameter that is the peak luminosity in the prompt emission, L {sub peak}, we discover the existence of a new three-parameter correlation. The scatter of data about this plane becomes smaller when a class-specific GRB sample is defined. This sample of 122 GRBs is selected from the total sample by excluding GRBs with associated supernovae (SNe), X-ray flashes and short GRBs with extended emission. With this sample the three-parameter correlation identifies a GRB “fundamental plane.” Moreover, we further limit our analysis to GRBs with light curves with good data coverage and almost flat plateaus, 40 GRBs forming our “gold sample.” The intrinsic scatter, σ{sub int}=0.27±0.04, for the three-parameter correlation for this last sub-class is more than two times smaller than the value for the L{sub a}−T{sub a} one, making this the tightest three-parameter correlation that involves the afterglow plateau phase. Finally, we also show that a slightly less tight correlation is present between L {sub peak} and a proxy for the total energy emitted during the plateau phase, L{sub a}T{sub a}, confirming the existence of an energy scaling between the prompt and afterglow phases.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRSDate not supplied

Upping the TEMPO on Air Pollution Observations from Space for Enhanced Science Applications

The Tropospheric Emissions: Monitoring of Pollution (TEMPO) mission was launched into Geostationary Earth Orbit (GEO) to 91°W longitude on April 7, 2023, and had a successful First Light period from July 31 – August 2 where the first hourly daytime scans across the TEMPO Field of Regard (FoR) covering greater North America were performed. First light images of nitrogen dioxide (NO2) were released to the public on August 24. In addition to NO2, TEMPO will provide hourly daytime observations of formaldehyde (HCHO), sulfur dioxide (SO2), ozone (O3), bromine (BrO), water vapor (H2O), and aerosols, at high spatial resolution (~2.0 x 4.75 km2) across the FoR. The hyperspectral ultraviolet-to-visible measurements from the TEMPO imaging grating spectrometer will permit an ozone profile retrieval capable of monitoring the diurnal evolution of ozone in the planetary boundary layer. The non-standard or special scan operations of TEMPO at sub-hourly frequency (e.g., 2-10 minutes) over selected slices of the FoR will further enhance monitoring capabilities during air quality disasters (e.g., wildfires, volcanic eruptions, dust storms, industrial accidents), research studies, and field campaign operations. A large diversity of stakeholders and end-users have been engaged in the TEMPO Early Adopters Program, supported by the NASA Applied Sciences Program, which aims to enhance health and air quality applications and maximize the societal benefit of TEMPO data when operational data becomes publicly available in the spring of 2024. Key outcomes from the Early Adopters Program include the pre-launch use of TEMPO proxy data to prepare the community for operational data, tailoring the data dissemination and visualization tools for the mission based on user needs, and enhancing the TEMPO special operations component of the mission through early adopter studies. This presentation will provide the latest TEMPO mission and Early Adopters Program updates, initiatives from the TEMPO special operations, and early demonstrations of science applications enabled through TEMPO data, while also showcasing the First Light imagery.

Air Quality↗
DOE OSTI2016

TH-AB-207A-09: Tailoring TCM Schemes to a Task: Evaluating the Impact of Customized TCM Profiles On Detection of Lung Nodules in Simulated CT Lung Cancer Screening

Purpose: Recent work has shown that current TCM profile designs boost detection of low-contrast lung lesions in the lung apices, but yield reduced detection performance in the mid and lower lung regions relative to fixed tube current cases. This observed imbalance suggests that the TCM scheme might be tailored in new ways to maximize nodule detection throughout the entire lung. In this work, we begin a preliminary investigation into custom TCM profiles in an attempt to achieve uniform lesion detection throughout the extent of the lung. Methods: Low-contrast (25HU), 6mm nodules representing ground glass opacities were simulated at 1mm intervals over the length the lungs in a voxelized model of the XCAT phantom, one nodule per lung, per simulated scan. Voxel values represented attenuation values at 80keV. CT projection data was created by simulating a finite focal spot and using Joseph’s method for forward projection; scanner geometry was that of the Siemens Sensation 64 and the X-ray source was simulated as an 80keV monochromatic beam. Noise realizations were created using Poisson statistics, a realistic bowtie filter and varying tube current. 500 noise realizations were created for the custom TCM designs. All reconstruction was done with FreeCT-wFBP. An SKE/BKE task was used in conjunction with a 2D Hotelling Observer to calculate area-under-the-curve (AUC) as a proxy for “detectability.” AUC was plotted as a function of nodule Z-location to create a “detectability map.” The detectability map for the custom TCM curve was qualitatively assessed relative to previous results for the fixed TC and clinical TCM cases for uniformity. Results: Detection uniformity was improved throughout the mid and lower lungs, however detection remained disproportionately high in the upper lung region. Conclusion: Detection uniformity was improved with a custom TC profile. Future work will incorporate an analytic, task-specific approach to optimize the TC scheme for nodule detection. J. Hoffman: Part-time intern, Toshiba Medical Research Institute; M. McNitt-Gray: Institutional research agreement, Siemens Healthcare; Past recipient, research grant support, Siemens Healthcare; Consultant, Toshiba America Medical Systems; Consultant, Samsung Electronics; F. Noo: Institutional research agreement, Siemens Healthcare; Receives research funding from Siemens Healthcare.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

On the effect of flux-surface shaping on trapped-electron modes in quasi-helically symmetric stellarators

Using a novel optimization procedure, it has been shown that the Helically Symmetric eXperiment stellarator can be optimized for reduced trapped-electron-mode (TEM) instability [Gerard et al., Nucl. Fusion 63, (2023) 056004]. Presently, with a set of 563 experimental candidate configurations, gyrokinetic simulations are performed to investigate the efficacy of available energy EA, quasi-helical symmetry, and flux-surface shaping parameters as metrics for TEM stabilization. It is found that lower values of EA correlate with reduced growth rates, but only when separate flux-surface shaping regimes are considered. Moreover, configurations with improved quasi-helical symmetry demonstrate a similar reduction in growth rates and less scatter compared to EA. Regarding flux-surface shaping, a set of helical shaping parameters is introduced that show increased elongation is strongly correlated with reduced TEM growth rates, however, only when the quasi-helical symmetry is preserved. Using a newly derived velocity-space-averaged TEM resonance operator, these trends are analyzed to provide insights into the physical mechanism of the observed stabilization. For elongation, stabilization is attributed to geometric effects that reduce the destabilizing particle drifts across the magnetic field. Regarding quasi-helical symmetry, the TEM resonance in the maximally resonant trapping well is shown to increase as the quasi-helical symmetry is broken, and breaking quasi-helical symmetry increases the prevalence of highly resonant trapping wells. While these results demonstrate the limitations of using any single metric as a linear TEM proxy, it is shown that quasi-helical symmetry and plasma elongation are highly effective metrics for reducing TEM growth rates in helical equilibria.

Physics↗
DOE OSTI2016

FIELD IMPLEMENTATION PLAN FOR A WILLISTON BASIN BRINE EXTRACTION AND STORAGE TEST

The Energy & Environmental Research Center (EERC) successfully completed all technical work of Phase I, including development of a field implementation plan (FIP) for a brine extraction and storage test (BEST) in the North Dakota portion of the Williston Basin. This implementation plan was commissioned by the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL) as a proxy for managing formation pressure plumes and measuring/monitoring the movement of differential pressure and CO2 plumes in the subsurface for future saline CO2 storage projects. BEST comprises the demonstration and validation of active reservoir management (ARM) strategies and extracted brine treatment technologies. Two prospective commercial brine injection sites were evaluated for BEST to satisfy DOE’s goals. Ultimately, an active saltwater disposal (SWD) site, Johnsons Corner, was selected because it possesses an ideal combination of key factors making it uniquely suited to host BEST. This site is located in western North Dakota and operated by Nuverra Environmental Solutions (Nuverra), a national leader in brine handling, treatment, and injection. An integrated management approach was used to incorporate local and regional geologic characterization activities with geologic and simulation models, inform a monitoring, verification, and accounting (MVA) plan, and to conduct a risk assessment. This approach was used to design a FIP for an ARM schema and an extracted brine treatment technology test bed facility. The FIP leverages an existing pressure plume generated by two commercial SWD wells. These wells, in conjunction with a new brine extraction well, will be used to conduct the ARM schema. Results of these tests will be quantified based on their impact on the performance of the existing SWD wells and the surrounding reservoir system. Extracted brine will be injected into an underlying deep saline formation through a new injection well. The locations of proposed extraction and injection wells were selected during the Phase I efforts. These wells will be permitted as North Dakota Administrative Code Underground Injection Control Class II wells and will yield additional characterization data which will further refine the FIP in Phase II. An array of surface and downhole monitoring techniques will validate ARM performance against predictive simulation results. Infrastructure will be constructed to manage extracted fluids at the surface and provide brine to a treatment test bed facility. Treatment of extracted brine can provide a means of reducing extracted brine disposal volumes, an alternate source of water, and/or salable products for beneficial use. A test bed facility will be constructed to provide a means of demonstrating these technologies on a wide range of brine concentrations. Screening criteria based on a techno-economic and life cycle assessment were developed to select high-salinity brine treatment technologies for extended duration treatment (30–60 days) in Phase II. A detailed cost assessment determined total implementation costs for BEST of $19,901,065 million (DOE share $15,680,505). These costs are inclusive of all necessary equipment, infrastructure construction, operations and project closeout costs required to implement BEST. An ideal combination of key factors makes the Johnsons Corner site uniquely suited to be the BEST demonstration.

10 SYNTHETIC FUELS↗
DOE OSTI2025

CFD modeling and simulation for corrosive wear of refractory in molten slag

The development of high-wear resistant refractories having minimal production costs is facilitated by characterizing the wear mechanisms associated with their corrosive wear. Static cup testing is a commonly used method for comparing the corrosion resistance performance of two or more refractory materials. Although the static cup test conditions are not as severe as dynamic tests, this study shows that the thermal gradient present within the system during heating and cooling stages serves to generate movement of the slag leading to mechanical wear. The thermal gradient within the refractory, and between the slag and the refractory, occurs during the ramp stage of the test and lasts until the soaking stage is reached bringing the system to a thermal equilibrium. Using computational fluid dynamics (CFD) capabilities embedded within ANSYS software, this study modelled and quantified the convection currents within the slag and associated shear stresses generated on the refractory walls due to the thermal gradient. A traditional ladle furnace was employed as a case study to verify the results of the studied CFD model. The corrosion rate of the refractory lining was found to depend on the mass transfer coefficient of the refractory dissolution into the slag, and a velocity term which governs the extent of corrosion at any given location. This velocity term is a function of slag viscosity, as well as the concentration gradient and/or temperature gradient at the triple points. In this study, wall shear stress was used as a reliable proxy for identifying high-velocity regions prone to excessive corrosive wear. Elevated wall shear stress near the slag/air and slag/molten steel interfaces align with observed corrosion grooves, which reflects the intensified corrosive wear at these locations.

Ramteke, Rajat Rajat Durgesh Ramteke [University o↗
DOE OSTI2025

Fundamental Insights into Cathode Stability: Linking Compositional Tuning and Local Coordination in Complex Metal Oxides under Aqueous Transformations

Compositional tuning of complex metal oxides in Li-ion battery materials influences their performance as well as their end-of-life behavior, in particular, the tendency to release toxic metal cations in aqueous solution. We modeled ternary variants of a parent LiCoO 2 delafossite structure by varying the metal identity and relative amounts. This yielded ten model formulations of Li(A 4/6 B 1/6 C 1/6 )O 2 , where the material is enriched with the A metal and doped with B and C, with Ni, Mn, Co, Fe, Al, V, and Ti as constituent metals. To assess their stability in aqueous conditions, metal release energetics were calculated using a combination of Density Functional Theory calculations and thermodynamics. Metal release in ternary oxides is dictated by subtle variations in the coordination environment of the leaving group. To identify governing chemical features across diverse compositions with varying local coordination environments, we leverage random forest regression and descriptor importance analysis. A key result is that metal–oxygen orbital hybridization, quantified using a projected density-of-states-derived descriptor, H d/p , provides a physically grounded measure of interaction strength that governs metal release energetics. This refined perspective goes beyond conventional oxidation state considerations and offers more robust insights for materials science. Finally, we model defect surface-bound O 2 dimer formation as a proxy for reactive oxygen species (ROS) generation. The results show that Ni-rich compositions more readily stabilize spin-polarized O 2 dimers, corroborating experimental reports of an increased ROS-driven biological response. In conclusion, our results establish a compositional and electronic basis for metal release and surface oxygen reactivity that form a rationale for complex metal oxide design principles.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics

Understanding specific ion effects on proteins remains a considerable challenge. N-methylacetamide serves as a useful proxy for the protein backbone that can be well characterized both experimentally and theoretically. The spectroscopic signatures in the amide I band reflecting the strength of the interaction of alkali cations and alkali earth dications with the carbonyl group remain difficult to assign and controversial to interpret. Herein, we directly compute the IR shifts corresponding to the binding of either sodium or calcium to aqueous N-methylacetamide using ab initio molecular dynamics simulations. We show that the two cations interact with aqueous N-methylacetamide with different affinities and in different geometries. Since sodium exhibits a weak interaction with the carbonyl group, the resulting amide I band is similar to an unperturbed carbonyl group undergoing aqueous solvation. In contrast, the stronger calcium binding results in a clear IR shift with respect to N-methylacetamide in pure water. Support from the Czech Ministry of Education (grant LH12001) is gratefully acknowledged. EP thanks the International Max-Planck Research School for support and the Alternative Sponsored Fellowship program at Pacific Northwest National Laboratory (PNNL). PJ acknowledges the Praemium Academie award from the Academy of Sciences. Calculations of the free energy profiles were made possible through generous allocation of computer time from the North-German Supercomputing Alliance (HLRN). Calculations of vibrational spectra were performed in part using the computational resources in the National Energy Research Supercomputing Center (NERSC) at Lawrence Berkeley National Laboratory. This work was supported by National Science Foundation grant CHE-0431312. CJM is supported by the U.S. Department of Energy`s (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. PNNL is operated for the Department of Energy by Battelle. MDB is grateful for the support of the Linus Pauling Distinguished Postdoctoral Fellowship Program at PNNL.

calcium↗
DOE OSTI2017

Speleogenesis, geometry, and topology of caves: A quantitative study of 3D karst conduits

Karst systems are hierarchically spatially organized three-dimensional (3D) networks of conduits behaving as drains for groundwater flow. Recently, geostatistical approaches proposed to generate karst networks from data and parameters stemming from analogous observed karst features. Other studies have qualitatively highlighted relationships between speleogenetic processes and cave patterns. However, few studies have been performed to quantitatively define these relationships. This paper reports a quantitative study of cave geometries and topologies that takes the underlying speleogenetic processes into account. In order to study the spatial organization of caves, a 3D numerical database was built from 26 caves, corresponding to 621 km of cumulative cave passages representative of the variety of karst network patterns. The database includes 3D speleological surveys for which the speleogenetic context is known, allowing the polygenic karst networks to be divided into 48 monogenic cave samples and classified into four cave patterns: vadose branchwork (VB), water-table cave (WTC), looping cave (LC), and angular maze (AM). Eight morphometric cave descriptors were calculated, four geometrical parameters (width-height ratio, tortuosity, curvature, and vertical index) and four topological ones (degree of node connectivity, α and γ graph indices, and ramification index) respectively. The results were validated by statistical analyses (Kruskal-Wallis test and PCA). The VB patterns are clearly distinct from AM ones and from a third group including WTC and LC. A quantitative database of cave morphology characteristics is provided, depending on their speleogenetic processes. These characteristics can be used to constrain and/or validate 3D geostatistical simulations. This study shows how important it is to relate the geometry and connectivity of cave networks to recharge and flow processes. Conversely, the approach developed here provides proxies to estimate the evolution of the vadose zone to epiphreatic and phreatic zones in limestones from the quantitative analysis of existing cave patterns.

58 GEOSCIENCES↗
DOE OSTI2023

LA100 Equity Strategies. Chapter 12: Distribution Grid Upgrades for Equitable Resilience and Solar, Storage, and Electric Vehicle Access

The LA100 Equity Strategies project integrates community guidance with robust research, modeling, and analysis to identify strategy options that can increase equitable outcomes in Los Angeles' clean energy transition. As Los Angeles transitions toward clean energy, existing distribution grid infrastructure will need to be updated and expanded to support reliable service during routine operations, enable interconnection with distributed energy resources and electrified loads, and provide access to energy-related services during disasters. This chapter focuses on equity in distribution grid upgrades, reliability, and resilience in Los Angeles. Specifically, NREL performed grid upgrade and resilience analyses using a detailed model of the distribution grid and income-differentiated household load profiles, electric vehicle (EV) adoption patterns, distributed solar adoption, and grid reliability to explore two key questions to inform how the City of Los Angeles can ensure a resilient and reliable distribution grid for all communities during the clean energy transition: Where can distribution system upgrades can be prioritized to enable equitable access to, and adoption of, clean energy technologies and how can Los Angeles provide equitable, resilient access to electricity-related services (e.g., health care, food) during disaster events like earthquakes and flooding? The electric distribution system is the "last mile" of the grid, linking the multistate bulk power system with customers; new loads, including EVs; and distributed energy resources, such as customer and community solar and storage. This analysis focuses on the 4.8-kilovolt (kV) system, including service transformers that represent the utility-side of the grid connection for most residential customers. Chapter 17 looks at the customer-side of the grid connection with a focus on electric panel upgrade needs. The transition toward clean energy can put additional stress on the distribution system from distributed energy resources and electrification - especially EVs and increased use of electricity for heating, cooling, cooking, and hot water. This stress, measured here as the number of equipment overloads and voltage violations, correlates strongly to grid reliability and therefore is used as a proxy for understanding additional upgrades needed and to help ensure equitable access to electrification and distributed energy resources. NREL also conducted community resilience analysis to examine customer-level access to both electricity and a larger range of services, such as hospitals and grocery stores during a disaster. This analysis explicitly considers equity to understand differences in current resilience and resilience strategies to effectively improve critical services access for all Angelenos. Research was guided by input from the community engagement process, and associated equity strategies are presented in alignment with that guidance.

14 SOLAR ENERGY↗
DOE OSTI2019

Rapid Development of Hybrid Perovskites and Novel Tandem Architectures

Multijunction solar cells based on epitaxially grown III-V materials hold the record for solar energy power conversion efficiency (PCE). However, due to the high cost of fabricating these devices, they are typically only used for concentrator cells and space applications. The overarching goal of this project was to develop low-cost printable hybrid perovskite (HP) materials appropriate and optimized for tandem solar cells with high power conversion efficiency under “1 Sun” illumination. Key results and findings over the course of the project we: Developed higher-performance high-bandgap (1.75 eV) perovskite materials and devices. In particular, we explored tens-of-thousands of compositions for high bandgap perovskites, achieving quasi-Fermi level splitting of 1.35 eV for a 1.75 eV bandgap material. We achieved World-record open circuit voltages from single junction p-i-n devices, 1.24 V from 1.75 eV bandgap material, which is what is preferable for tandems with a PCE of 14.3% using a guanidinium/formanadinium/ cesium alloyed lead iodobromide. We also developed a series of World-record efficiency devices at higher band-gaps based on 2D/3D perovskites using PEA. Developed higher-performance low-bandgap (1.35 eV) perovskite materials and devices. In particular, we developed a 1.35 eV bandgap perovskite of composition MAPb0.5Sn0.5(I0.8Br0.2)3 and showed its superiority to MAPb0.75Sn0.25I3. High efficiency solar cells were fabricated using PEDOT:PSS and doped-ICBA as HTL and ETL, respectively. Short circuit currents of 25.7 mA/cm2 and PCEs of 17.1% were obtained. Developed mechanically stacked 4-terminal CIGS-Perovskite tandems with PCE of 18.8% and monolithic 2-terminal CIGS-Perovskite tandems with PCE of 8.5%. The low efficiency of the monolithic device is a result of the high surface roughness of the solution processed CIGS bottom cells. This is not an intrinsic problem for CIGS-perovskite tandems, but does mean that smooth evaporated or sputtered CIGS films likely need to be used, unless a polishing step is employed. Developed monolithic 2-terminal Perovskite-Perovskite tandems with a stabilized PCE of 18.5%. This was the World-record perovskite-perovskite monolithic tandems for over a year in 2017-2018. Revealed that light is not an essential component of the so-called “light-induced” phase segregation. By using charge injection in the dark and electroluminescence, we showed that the presence of electrons in the conduction band and hole in the valence band is sufficient to drive the nearly ubiquitously observed phase segregation in high bandgap perovskites. Developed a new method to simultaneously measure absolute intensity photoluminescence and photoconductivity and use them to obtain simultaneous in-situ measurement of quasi-Fermi level splitting and diffusion length. This is important since it provides a proxy for device Voc and device Jsc. In addition, 67 papers were published with support from this award that detail many more advances in the field, including numerous publications in high impact journals such as Nature Photonics, Advanced Materials, ACS Energy Letters, and Energy and Environmental Science.

14 SOLAR ENERGY↗
NASA NTRS2001

Constraints on Variability of Brightness and Surface Magnetism on Time Scales of Decades to Centuries in the Sun and Sun-Like Stars: A Source of Potential Terrestrial Climate Variability

These four points summarize our work to date. (1) Conciliation of solar and stellar photometric variability. Previous research by us and colleagues suggested that the Sun might at present be showing unusually low photometric variability compared to other sun-like stars. Those early results would question the suitability of the technique of using sun-like stars as proxies for solar irradiance change on time scales of decades to centuries. However, our results indicate the contrary: the Sun's observed short-term (seasonal) and longterm (year-to-year) brightness variations closely agree with observed brightness variations in stars of similar mass and age. (2) We have demonstrated an inverse correlation between the global temperature of the terrestrial lower troposphere, inferred from the NASA Microwave Sounding Unit (MSU) radiometers, and the total area of the Sun covered by coronal holes from January 1979 to present (up to May 2000). Variable fluxes of either solar charged particles or cosmic rays, or both, may influence the terrestrial tropospheric temperature. The geographical pattern of the correlation is consistent with our interpretation of an extra-terrestrial charged particle forcing. (3) Possible climate mechanism amplifying the impact of solar ultraviolet irradiance variations. The key points of our proposed climate hypersensitivity mechanism are: (a) The Sun is more variable in the UV (ultraviolet) than in the visible. However, the increased UV irradiance is mainly absorbed in the lower stratosphere/upper troposphere rather than at the surface. (b) Absorption in the stratosphere raises the temperature moderately around the vicinity of the tropopause, and tends to stabilize the atmosphere against vertical convective/diffusive transport, thus decreasing the flux of heat and moisture carried upward from surface. (c) The decrease in the upward convection of heat and moisture tends to raise the surface temperature because a drier upper atmosphere becomes less cloudy, which in turn allows more solar radiation to reach the Earth's surface. (4) Natural variability in an ocean-atmosphere climate model. We use a 14-region, 6-layer, global thermo-hydrodynamic ocean-atmosphere model to study natural climate variability. All the numerical experiments were performed with no change in the prescribed external boundary conditions (except for the seasonal cycle of the Sun's tilt angle). Therefore, the observed inter-annual variability is of an internal kind. The model results are helpful toward the understanding of the role of nonlinearity in climate change. We have demonstrated a range of possible climate behaviors using our newly developed ocean-atmosphere model. These include climate configurations with no interannual variability, with multi-year periodicities, with continuous chaos, or with chaotically occuring transitions between two discrete substrates. These possible modes of climate behavior are all possible for the real climate, as well as the model. We have shown that small temporary climate influences can trigger shifts both in the mean climate, and among these different types of behavior. Such shifts are not only theoretically plausible, as shown here and elsewhere; they are omnipresent in the climate record on time scales from several years to the age of the Earth. This has two apparently opposite implications for the possibility of anthropogenic global warming. First, any warming which might occur as a result of human influence would be only a fraction of the small-to-large unpredictable natural changes and changes which result from other external causes. On the other hand, small temporary influences such as human influence do have the potential of causing large permanent shifts in mean climate and interannual variability.

Baliunas, Sallie L.↗