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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 OSTI2021

Data for: Spatial access and resource limitations control carbon mineralization in soils

This dataset contains data and code used for the paper "Spatial access and resource limitations control carbon mineralization in soils", https://doi.org/10.1016/j.soilbio.2021.108427. Core-scale soil carbon fluxes are ultimately regulated by pore-scale dynamics of substrate availability and microbial access. These are constrained by physicochemical and biochemical phenomena (e.g. spatial access and hydrologic connectivity, physical occlusion, adsorption-desorption with mineral surfaces, nutrient and resource limitations). We conducted an experiment to determine how spatial access and resource limitations influence core-scale water-soluble soil organic matter (SOM) mineralization, and how these are regulated by antecedent moisture conditions. Intact soil cores were incubated at field-moist vs. drought conditions, after which they were saturated from above (to simulate precipitation) or below (to simulate groundwater recharge). Soluble carbon (acetate) and nitrogen (nitrate) forms were added to some cores during the rewetting process to alleviate potential nutrient limitations. Soil respiration was measured during the incubation, after which pore water was extracted from the saturated soils and analyzed for water soluble organic carbon concentrations and characterization. Our results showed that carbon (C) amendments increased the cumulative carbon dioxide (CO2) evolved from the soil cores, suggesting that the soils were C-limited. Drought and rewetting increased soil respiration, and there was a greater abundance of complex aromatic molecules in pore waters sampled from these soils. This newly available substrate appeared to alleviate nutrient limitations on respiration, because there were no further respiration increases with subsequent C and N amendments. We had hypothesized that respiration would be influenced by wetting direction, as simulated precipitation would mobilize C from the surface. However, as a main effect, this response was seen only in the C-amended soils, indicating that surface-C may not have been bioavailable. At the pore scale (pore water samples), drought and the C, N amendments caused a net loss of identified molecules when the soils were rewet from below, whereas wetting from above caused a net increase in identified molecules, suggesting that fresh inputs stimulated the C-and N-limited microbial populations present deeper in the soil profile. Our experiment highlights the complex and interactive role of antecedent moisture conditions, wetting direction, and resource limitations in driving core-scale C fluxes.This dataset contains a compressed (.zip) archive of the data and R scripts used for this manuscript. The dataset includes files in .csv format, which can be accessed and processed using MS Excel or R. This archive can also be accessed on GitHub at https://github.com/kaizadp/TES_spatial_access_2021 (DOI: 10.5281/zenodo.5522938).

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2013

NASA Tech Briefs, November 2013

Topics include: Cryogenic Liquid Sample Acquisition System for Remote Space Applications; 5 Spatial Statistical Data Fusion (SSDF); GPS Estimates of Integrated Precipitable Water Aid Weather Forecasters; Integrating a Microwave Radiometer into Radar Hardware for Simultaneous Data Collection Between the Instruments; Rapid Detection of Herpes Viruses for Clinical Applications; High-Speed Data Recorder for Space, Geodesy, and Other High-Speed Recording Applications; Datacasting V3.0; An All-Solid-State, Room-Temperature, Heterodyne Receiver for Atmospheric Spectroscopy at 1.2 THz; Stacked Transformer for Driver Gain and Receive Signal Splitting; Wireless Integrated Microelectronic Vacuum Sensor System; Fabrication Method for LOBSTER-Eye Optics in <110> Silicon; Compact Focal Plane Assembly for Planetary Science; Fabrication Methods for Adaptive Deformable Mirrors; Visiting Vehicle Ground Trajectory Tool; Workflow-Based Software Development Environment; Mobile Thread Task Manager; A Kinematic Calibration Process for Flight Robotic Arms; Magnetostrictive Alternator; Bulk Metallic Glasses and Composites for Optical and Compliant Mechanisms; Detection of Only Viable Bacterial Spores Using a Live/Dead Indicator in Mixed Populations; and Intravenous Fluid Generation System.

Source record↗
NASA NTRS2011

Non-Contact Thermal Properties Measurement with Low-Power Laser and IR Camera System

As shown by the Phoenix Mars Lander's Thermal and Electrical Conductivity Probe (TECP), contact measurements of thermal conductivity and diffusivity (using a modified flux-plate or line-source heat-pulse method) are constrained by a number of factors. Robotic resources must be used to place the probe, making them unavailable for other operations for the duration of the measurement. The range of placement is also limited by mobility, particularly in the case of a lander. Placement is also subject to irregularities in contact quality, resulting in non-repeatable heat transfer to the material under test. Most important from a scientific perspective, the varieties of materials which can be measured are limited to unconsolidated or weakly-cohesive regolith materials, rocks, and ices being too hard for nominal insertion strengths. Accurately measuring thermal properties in the laboratory requires significant experimental finesse, involving sample preparation, controlled and repeatable procedures, and, practically, instrumentation much more voluminous than the sample being tested (heater plates, insulation, temperature sensors). Remote measurements (infrared images from orbiting spacecraft) can reveal composite properties like thermal inertia, but suffer both from a large footprint (low spatial resolution) and convolution of the thermal properties of a potentially layered medium. In situ measurement techniques (the Phoenix TECP is the only robotic measurement of thermal properties to date) suffer from problems of placement range, placement quality, occupation of robotic resources, and the ability to only measure materials of low mechanical strength. A spacecraft needs the ability to perform a non-contact thermal properties measurement in situ. Essential components include low power consumption, leveraging of existing or highly-developed flight technologies, and mechanical simplicity. This new in situ method, by virtue of its being non-contact, bypasses all of these problems. The use of photons to both excite and measure the thermal response of any surface material to a high resolution (estimated footprint = 10 square centimeters) is a generational leap in physical properties measurements. The proposed method consists of spot-heating the surface of a material with a low (less than 1 W) power laser. This produces a moderate (5-10 K) temperature increase in the material.

Hudson, Troy L.↗
DOE OSTI2022

Renewable Energy and Efficiency Technologies in Scenarios of U.S. Decarbonization in Two Types of Models: Comparison of GCAM Modeling and Sector-Specific Modeling

Energy system projections from analytic models inform actions ranging from short-term and local decisions, such as technology and infrastructure deployment, to global and long-term negotiations and targets. Computational limits require the designers of these models to trade off between coverage and resolution. Some models, such as the Global Change Analysis Model (GCAM), represent all energy sources and uses but at a relatively coarse level of resolution. GCAM balances global supply and demand of all energy carriers by endogenously projecting prices for energy sources and costs of greenhouse gas mitigation while capturing interlinkages between the energy system, water, agriculture and land use, the economy, and the climate. This global model was used to frame the Long-Term Strategy released by the White House in 2021 and has been used to inform national and global economy-wide decarbonization discussions and strategy development for decades. Other models instead focus on a portion of the energy sector with greater detail and resolution. The Regional Energy Deployment System (ReEDS) electricity-sector model, for example, projects capacity expansion with an emphasis on integration of variable renewable energy into the grid of the future. The Transportation Energy and Mobility Pathway Options (TEMPO) transportation-sector model enables analysis of household choices in adoption, charging, and use of electric vehicles. The Scout buildings-sector model supports detailed consideration of the policies and markets that can accelerate the adoption of energy conservation measures in buildings. Such sector-specific models are instrumental in informing technology research, sectoral planning strategies, and sector-specific aspects of greenhouse gas (GHG) mitigation strategies in the United States. These global and sector-specific modeling approaches can complement each other. The global approach ensures consistent, endogenous energy pricing and resource allocation, which can substantially diverge from current conditions in transformative scenarios, while the sector-specific approach facilitates representation of granular details across spatial, temporal, technological, and market dimensions that enable exploration of particular interactions and trade-offs. This report presents the results of recent work to explore the differences and tradeoffs between these approaches by comparing GCAM with the sector-specific ReEDS, TEMPO, and Scout models. The report compares both model structures and results, and discusses their potential relevance and applications.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

X-ray computed tomography-based porosity analysis: Algorithms and application for porous woody biomass

The properties of lignocellulosic biomass, such as bulk physical, thermal, and mechanical properties, as well as the mobility of enzymes or catalysts, are largely affected by porosity, pore structures, and pore size distribution. While X-ray computed tomography (CT) has been introduced to effectively produce 3D volumetric images of material microstructure, a quantitative porosity analysis from the 3D images has never been done. This work introduces a first-of-its-kind X-ray CT-based quantitative porosity analysis method and applies the developed toolkit to characterize the internal porosity distribution of loblolly pine. A sample loblolly pine chip was scanned by a nano-resolution X-ray CT system and digitally reconstructed after a sequence of image processing operations. Here, a comprehensive porosity analysis was then performed to quantify the envelope porosity, the spatial distribution of local porosity, and the directional porosity. Solutions to the various challenges in image processing, porosity calculation, and large data handling are provided.

42 ENGINEERING↗
DOE OSTI2023

Ab Initio Dynamics of Graphene and Graphyne Electrodes in Vacuum and in the Presence of Electrolytes

Graphene and graphyne electrodes are both relevant for electrochemical energy storage applications due to their unique physical, chemical, and electronic properties. Graphyne has been considered even more attractive than graphene due to its larger specific surface area, greater electronic mobility, and intrinsic band gap. The analyses presented in this work reveal relevant features of graphyne in an interaction with an electrolyte that can be useful for practical applications. Although there is already a considerable volume of work on graphyne, the analysis of its properties taking into account the dynamics of its network and the interaction with the condensed medium has not yet been presented. Here, ab initio molecular dynamics simulations were performed to study the energetic, structural, spectroscopic, and electronic properties of graphene and graphyne electrodes in vacuum and in the presence of an electrolyte (EMIM-BF 4 ). A detailed analysis of the electrode–electrolyte interaction is reported for both systems. Structural features are presented in terms of both radial and spatial distribution functions and angular orientation distributions. Power spectral analyses and molecular orbital maps provided important insights into the intermolecular interactions in graphene and graphyne systems, describing the main differences as well as revealing similarities between them.

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

Electronic coarse-graining of long conjugated molecules: Case study of non-fullerene acceptors

By considering only one electronic state per molecule, charge transport models of molecular solids neglect intramolecular charge transfer. This approximation excludes materials with quasi-degenerate spatially separated frontier orbitals, such as non-fullerene acceptors (NFAs) and symmetric thermally activated delayed fluorescence emitters. By analyzing the electronic structure of room-temperature molecular conformers of a prototypical NFA, ITIC-4F, we conclude that the electron is localized on one of the two acceptor blocks with the mean intramolecular transfer integral of 120 meV, which is comparable with intermolecular couplings. Therefore, the minimal basis for acceptor–donor–acceptor (A–D–A) molecules consists of two molecular orbitals localized on the acceptor blocks. This basis is robust even with respect to geometry distortions in an amorphous solid, in contrast to the basis of two lowest unoccupied canonical molecular orbitals withstanding only thermal fluctuations in a crystal. The charge carrier mobility can be underestimated by a factor of two when using single site approximation for A–D–A molecules in their typical crystalline packings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Link Scheduling in Satellite Networks via Machine Learning Over Riemannian Manifolds

Low Earth Orbit (LEO) satellites play a crucial role in enhancing global connectivity, serving a complementary solution to existing terrestrial systems. In wireless networks, scheduling is a vital process that allocates time-frequency resources to users for interference management. However, LEO satellite networks face significant challenges in scheduling their links towards ground users due to the satellites’ mobility and overlapping coverage. This paper addresses the dynamic link scheduling problem in LEO satellite networks by considering spatio-temporal correlations introduced by the satellites’ movements. The first step in the proposed solution involves modeling the network over Riemannian manifolds, thanks to their representation as symmetric positive definite matrices. We introduce two machine learning (ML)-based link scheduling techniques that model the dynamic evolution of satellite positions and link conditions over time and space. To accurately predict satellite link states, we present a recurrent neural network (RNN) over Riemannian manifolds, which captures spatio-temporal characteristics over time. Furthermore, we introduce a separate model, the convolutional neural network (CNN) over Riemannian manifolds, which captures geometric relationships between satellites and users by extracting spatial features from the network topology across all links. Simulation results demonstrate that both RNN and CNN over Riemannian manifolds deliver comparable performance to the fractional programming-based link scheduling (FPLinQ) benchmark. Remarkably, unlike other ML-based models that require extensive training data, both models only need 30 training samples to achieve over 99% of the sum rate while maintaining similar computational complexity relative to the benchmark.

42 ENGINEERING↗
DOE OSTI2022

Closing the loop between microstructure and charge transport in conjugated polymers by combining microscopy and simulation

A grand challenge in materials science is to identify the impact of molecular composition and structure across a range of length scales on macroscopic properties. We demonstrate a unified experimental–theoretical framework that coordinates experimental measurements of mesoscale structure with molecular-level physical modeling to bridge multiple scales of physical behavior. Here we apply this framework to understand charge transport in a semiconducting polymer. Spatially-resolved nanodiffraction in a transmission electron microscope is combined with a self-consistent framework of the polymer chain statistics to yield a detailed picture of the polymer microstructure ranging from the molecular to device relevant scale. Using these data as inputs for charge transport calculations, the combined multiscale approach highlights the underrepresented role of defects in existing transport models. Short-range transport is shown to be more chaotic than is often pictured, with the drift velocity accounting for a small portion of overall charge motion. Local transport is sensitive to the alignment and geometry of polymer chains. At longer length scales, large domains and gradual grain boundaries funnel charges preferentially to certain regions, creating inhomogeneous charge distributions. While alignment generally improves mobility, these funneling effects negatively impact mobility. The microstructure is modified in silico to explore possible design rules, showing chain stiffness and alignment to be beneficial while local homogeneity has no positive effect. This combined approach creates a flexible and extensible pipeline for analyzing multiscale functional properties and a general strategy for extending the accesible length scales of experimental and theoretical probes by harnessing their combined strengths.

42 ENGINEERING↗
NASA NTRS1993

Optimizing space constellations for mobile satellite systems

Designing a mobile satellite system entails many complex trade-offs between a great number of parameters including: capacity, complexity of the payload, constellation geometry, number of satellites, quality of coverage, etc. This paper aims at defining a methodology which tries to split the variables to give rapidly some first results. The major input considered is the traffic assumption which would be offered by the system. A first key step is the choice of the best Rider or Walker constellation geometries - with different numbers of satellites - to insure a good quality of coverage over a selected service area. Another aspect to be addressed is the possible altitude location of the constellation, since it is limited by many constraints. The altitude ranges that seem appropriate considering the spatial environment, the launch and orbit keeping policy and the feasibility of the antenna allowing sufficient frequency reuse are briefly analyzed. To support these first considerations, some 'reference constellations' with similar coverage quality are chosen. The in-orbit capacity needed to support the assumed traffic is computed versus altitude. Finally, the exact number of satellite is determined. It comes as an optimum between a small number of satellites offering a high (and costly) power margin in bad propagation situation and a great number of less powerful satellites granting the same quality of service.

Roussel, T.↗
DOE OSTI2026

Low-Rate Cycling Regeneration Sustains NMC811–Graphite Battery Performance through Extreme Ultrafast Charging

Urban air mobility (UAM) systems, such as electric vertical takeoff and landing (eVTOL) aircraft, require batteries capable of extreme ultrafast charging to support high-frequency operations. Here, in this work, we evaluate the electrochemical stability of NMC811–graphite full cells using a complex mixed-modal protocol designed to simulate the aggressive turnaround demands of UAM missions. We demonstrate that incorporating a periodic low-rate (0.3C) “regeneration” cycle enables cells to maintain 96% capacity retention over 900 cycles, despite repeated exposure to ultrafast pulses. To validate the efficacy of this regeneration mechanism, we performed simplified control experiments comparing continuous 10C charging against a 10C–0.3C interleaved protocol. Advanced characterization reveals that while mechanical particle fracture is pervasive at these rates, the regeneration cycles decelerate the electrochemical degradation by resolving spatially heterogeneous Ni oxidation states and relaxing lithium-ion concentration gradients. These findings provide a vital mechanistic framework for battery operation, proving that restorative charging can effectively delay and mitigate failure in demanding UAM applications.

batteries↗
DOE OSTI2019

High-Speed Quantification of Pore-Scale Multiphase Flow of Water and Supercritical CO 2 in 2-D Heterogeneous Porous Micromodels: Flow Regimes and Interface Dynamics

The pore-scale flow of CO 2 and water in 2-D heterogeneous porous micromodels over a Ca range of nearly three orders of magnitude was explored experimentally. The porous geometry is a close reprint of real sandstone, and the experiments were performed under reservoir-relevant conditions (i.e., 8 MPa and 21°C), thus ensuring relevance to practical CO 2 operations. High-speed fluorescent microscopy and image processing were employed to achieve temporally and spatially resolved data, providing a unique view of the dynamics underlying this multiphase flow scenario. Under conditions relevant to CO 2 sequestration, final CO 2 saturation was found to decrease and increase logarithmically with Ca within the capillary and viscous-fingering regimes, respectively, with a minimum occurring during regime crossover. Specific interfacial length generally scales linearly with CO 2 saturation, with higher slopes noted at high Ca due to stronger viscous and inertial forces, as supported by direct pore-scale observations. Additionally, statistical analysis of the interfacial movements revealed that pore-scale events are controlled by their intrinsic dynamics at low Ca, but overrun by the bulk flow at high Ca. During postfront flow, while permeability is typically correlated with total CO 2 saturation in the porous domain (regardless of its mobility), the saturation of active CO 2 pathways in the current study correlated very well with permeability. This alternate approach to characterize relative permeability could serve to mitigate hysteresis in relative permeability curves. Taken together, these results provide unique insights that address inconsistent observations in the literature and previously unanswered questions about the underlying flow dynamics of this important multiphase flow scenario.

42 ENGINEERING↗
NASA NTRS1998

First results from the aerosol lidar and backscatter sonde intercomparison campaign STRAIT'1997 at table mountain facility during February-March 1997

First results of an intercomparison measurement campaign between three aerosol lidar instruments and in-situ backscatter sondes performed at Table Mountain Facility (34.4 deg N, 117.7 deg E, 2280 m asl) in February-March 1997 are presented. During the campaign a total of 414 hours of lidar data were acquired by the Aerosol-Temperature-Lidar (ATL, Goddard Space Flight Center) the Mobile-aerosol-Raman-Lidar (MARL, Alfred Wegener Institute), and the TMF-Aerosol-Lidar (TAL, Jet Propulsion Laboratory), and four backscatter sondes were launched. From the data set altitude profiles of backscatter ratio and volume depolarization of stratospheric background aerosols at altitudes between 15 and 25 km and optically thin high-altitude cirrus clouds at altitudes below 13 km are derived. On the basis of a sulfuric acid aerosol model color ratio profiles obtained from two wavelength lidar data are compared to the corresponding profiles derived from the sonde observations. We find an excellent agreement between the in-situ and ATL lidar data with respect to backscatter and color ratio. Cirrus clouds were present on 16 of 26 nights during the campaign. Lidar observations with 17 minute temporal and 120-300 m spatial resolution indicate high spatial and temporal variability of the cirrus layers. Qualitative agreement is found between concurrent lidar measurements of backscatter ratio and volume depolarization.

Beyerle, G.↗
DOE OSTI2020

Quantitative probing of the fast particle motion during the solidification of battery electrodes

Synchrotron x-ray tomography represents one of the most powerful imaging techniques that can visualize the three-dimensional microstructural complexity with a high spatial resolution. To date, however, the temporal resolution of this technique has been handicapped by the intrinsic limitations in the data acquisition speed and the lack of a suitable data processing method. The present study aims to fundamentally resolve this challenge by implementing a data analysis method that is based on differentiating discrete tomography reconstruction from a continuous scan reconstruction. With this methodological development, we capture and quantify the particle motion during the solidification of battery electrodes and reveal the statistics of the dynamically evolving motion in the drying process, which has been challenging to resolve. We discover that the particle motion exhibits a strong dependence on its geometric location within a drying electrode. Our results also imply that the final electrode quality can be controlled by balancing the solvent evaporation rate and the particle mobility in the region close to the drying surface.

25 ENERGY STORAGE↗
NASA NTRS2011

Multi-Scale Hydrometeorological Modeling, Land Data Assimilation and Parameter Estimation with the Land Information System

The Land Information System (LIS; http://lis.gsfc.nasa.gov) is a flexible land surface modeling framework that has been developed with the goal of integrating satellite-and ground-based observational data products and advanced land surface modeling techniques to produce optimal fields of land surface states and fluxes. As such, LIS represents a step towards the next generation land component of an integrated Earth system model. In recognition of LIS object-oriented software design, use and impact in the land surface and hydrometeorological modeling community, the LIS software was selected as a co-winner of NASA?s 2005 Software of the Year award.LIS facilitates the integration of observations from Earth-observing systems and predictions and forecasts from Earth System and Earth science models into the decision-making processes of partnering agency and national organizations. Due to its flexible software design, LIS can serve both as a Problem Solving Environment (PSE) for hydrologic research to enable accurate global water and energy cycle predictions, and as a Decision Support System (DSS) to generate useful information for application areas including disaster management, water resources management, agricultural management, numerical weather prediction, air quality and military mobility assessment. LIS has e volved from two earlier efforts -- North American Land Data Assimilation System (NLDAS) and Global Land Data Assimilation System (GLDAS) that focused primarily on improving numerical weather prediction skills by improving the characterization of the land surface conditions. Both of GLDAS and NLDAS now use specific configurations of the LIS software in their current implementations.In addition, LIS was recently transitioned into operations at the US Air Force Weather Agency (AFWA) to ultimately replace their Agricultural Meteorology (AGRMET) system, and is also used routinely by NOAA's National Centers for Environmental Prediction (NCEP)/Environmental Modeling Center (EMC) for their land data assimilation systems to support weather and climate modeling. LIS not only consolidates the capabilities of these two systems, but also enables a much larger variety of configurations with respect to horizontal spatial resolution, input datasets and choice of land surface model through "plugins". LIS has been coupled to the Weather Research and Forecasting (WRF) model to support studies of land-atmosphere coupling be enabling ensembles of land surface states to be tested against multiple representations of the atmospheric boundary layer. LIS has also been demonstrated for parameter estimation, who showed that the use of sequential remotely sensed soil moisture products can be used to derive soil hydraulic and texture properties given a sufficient dynamic range in the soil moisture retrievals and accurate precipitation inputs.LIS has also recently been demonstrated for multi-model data assimilation using an Ensemble Kalman Filter for sequential assimilation of soil moisture, snow, and temperature.Ongoing work has demonstrated the value of bias correction as part of the filter, and also that of joint calibration and assimilation.Examples and case studies demonstrating the capabilities and impacts of LIS for hydrometeorological modeling, assimilation and parameter estimation will be presented as advancements towards the next generation of integrated observation and modeling systems

Peters-Lidard, Christa D.↗
DOE OSTI2023

Feasibility of FDEM cross-dipole and TDEM loop sources for monitoring CO 2 at the Kemper CarbonSAFE site

Electromagnetics has been shown to be a viable tool to monitor CO 2 plumes embedded in saline reservoirs. However, the majority of studies focus on measuring the electric field, which requires cumbersome equipment in the field and it is difficult to install permanent measurement stations. Magnetic field receivers offer an opportunity to reduce the form factor of the survey and increase the mobility by utilizing upcoming technologies, such as drones. We explore the use of frequency-domain electric dipole sources, and timedomain loops with a focus on measuring the secondary magnetic field at the surface for a conceptual injection scenario based on the Kemper CarbonSAFE site. We find that electric dipole sources give a response above the sensitivity of current sensor technology and, therefore, be a viable tool for CO 2 monitoring. The time domain loop source does provide fields that are useful for determining the location of the CO 2 plume, however the field magnitude is below the sensitivity of the current generation of instruments. To explore the use of a potential borehole receiver we generate a map of the magnetic field at depth to explore potential borehole placement for monitoring efforts. Finally, we limit the spatial extent of the electric dipole survey to a single parcel of land to help understand how the fields change with survey geometry. We find that the shape of the secondary fields change slightly with the small transmitter, but are still measurable provided that the cultural noise at the site is low. Thus, we conclude that at the Kemper site a frequency-domain cross-dipole source with magnetometer receivers is suitable to monitor the expansion of the CO 2 plume in the saline reservoir, even with a limited transmitter footprint on the surface.

58 GEOSCIENCES↗
DOE OSTI2021

Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters

Protein structure and dynamics can be probed using x-ray crystallography. Whereas the Bragg peaks are only sensitive to the average unit-cell electron density, the signal between the Bragg peaks—diffuse scattering—is sensitive to spatial correlations in electron-density variations. Although diffuse scattering contains valuable information about protein dynamics, the diffuse signal is more difficult to isolate from the background compared to the Bragg signal, and the reproducibility of diffuse signal is not yet well understood. We present a systematic study of the reproducibility of diffuse scattering from isocyanide hydratase in three different protein forms. Both replicate diffuse datasets and datasets obtained from different mutants were similar in pairwise comparisons (Pearson correlation coefficient ≥0.8). The data were processed in a manner inspired by previously published methods using custom software with modular design, enabling us to perform an analysis of various data processing choices to determine how to obtain the highest quality data as assessed using unbiased measures of symmetry and reproducibility. The diffuse data were then used to characterize atomic mobility using a liquid-like motions (LLM) model. This characterization was able to discriminate between distinct anisotropic atomic displacement parameter (ADP) models arising from different anisotropic scaling choices that agreed comparably with the Bragg data. Our results emphasize the importance of data reproducibility as a model-free measure of diffuse data quality, illustrate the ability of LLM analysis of diffuse scattering to select among alternative ADP models, and offer insights into the design of successful diffuse scattering experiments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Multi-Scale Integrated Monitoring System for Enhancing Methane Emission Detection, Quantification & Prediction

This report details the progress and findings of a comprehensive study on reviewing existing solutions, identifying technology gaps, and formulating an “all-in-one” integrated strategy for developing the next-generation multiscale methane monitoring and modeling platform, conducted under grant number DE-FE0032292. Co-led by Dr. David Ebert, Dr. Binbin Weng, and Dr. Chenghao Wang at the University of Oklahoma, the project’s goal was to develop an integrated approach for building this engineering platform to detect, quantify, and mitigate methane emissions across various temporal scale, spatial scales, and sectors. The planning grant study began with an extensive review of various methane sensing and monitoring technologies and systems, surveying over 100 technology providers globally. This review revealed the prevalence of optical methods over chemical methods in commercially available sensors, with Non-Dispersive Infrared (NDIR), Tunable Diode Laser Absorption Spectroscopy (TDLAS), and Optical Gas Imaging (OGI) cameras being the most prevalent options. A trend towards more advanced optical techniques was observed, driven by increased regulatory focus and technological advancements. The technical evaluation of these sensing technologies provided crucial insights into their capabilities and limitations. The study examined emerging technologies such as Differential Absorption LiDAR (DIAL), which show promise for high-precision and long-range detection. The team then investigated the features and application bandwidth of various sensing platforms, including handheld, fixed/stationary, mobile, aerials, and spaceborne monitors. Pilot field studies were conducted to assess the capabilities of solutions for different emission scenarios. Field work with sensor deployments was conducted at three distinct site types: an oil & gas industry site, a cattle ranching operation, and a waste processing facility. The team also conducted a thorough review of methane flux inverse modeling approaches, focused on physically based methods. These approaches were categorized into simple, intermediate, and advanced methods. A realtime WRF-GHG (Weather Research and Forecasting-Greenhouse Gas) modeling system was developed and applied, incorporating multiple data sources to guide field experiments and inform methane plume detection. The project identified and analyzed numerous categories of methane data sources, including satellite measurements, ground-based sensors, and inventory databases. Key platforms examined include EDGAR, EPA GHGI, NASA TROPOMI, Carbon Mapper, and Climate TRACE, among others. The team proposed an architecture for a comprehensive methane monitoring platform. This system incorporates multi-source data acquisition, advanced data processing and assimilation, interactive visualization tools, and analytical capabilities for emissions forecasting and scenario analysis. The proposed platform aims to provide a user-friendly interface catering to various stakeholders, from researchers to policymakers. The architecture includes sophisticated data ingestion methods, a centralized data warehouse, and advanced analytical tools for data fusion and interpretation. To ensure the relevance and effectiveness of the proposed system, a comprehensive survey was conducted to gather stakeholder input on system requirements. Key findings include a strong need for integrating various data types and formats, a preference for real-time data updates and advanced visualization tools, and a demand for user-friendly interfaces catering to different expertise levels.

03 NATURAL GAS↗