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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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Diffraction-geometry refinement in the DIALS framework

Rapid data collection and modern computing resources provide the opportunity to revisit the task of optimizing the model of diffraction geometry prior to integration. A comprehensive description is given of new software that builds upon established methods by performing a single global refinement procedure, utilizing a smoothly varying model of the crystal lattice where appropriate. This global refinement technique extends to multiple data sets, providing useful constraints to handle the problem of correlated parameters, particularly for small wedges of data. Examples of advanced uses of the software are given and the design is explained in detail, with particular emphasis on the flexibility and extensibility it entails.

59 BASIC BIOLOGICAL SCIENCES↗

Dialing in Catalytic Sites on Metal Organic Framework Nodes: MIL-53(Al) and MIL-68(Al) Probed with Methanol Dehydration Catalysis

Many metal organic frameworks (MOFs) incorporate metal oxide clusters as nodes. Node sites where linkers are missing can be catalytic sites. We now show how to dial in the number and occupancy of such sites in MIL-53 and MIL-68, which incorporate aluminum-oxide-like nodes. Here, the methods involve modulators used in synthesis and postsynthesis reactions to control the modulator-derived groups on these sites. We illustrate the methods using formic acid as a modulator, giving formate ligands on the sites, and these can be removed to leave μ 2 -OH groups and open Lewis acid sites. Methanol dehydration was used as a catalytic reaction to probe these sites, with infrared spectra giving evidence of methoxide ligands as reaction intermediates. Control of node surface chemistry opens the door for placement of a variety of ligands on a wide range of metal oxide cluster nodes for dialing in reactivity and catalytic properties of a potentially immense class of structurally well-defined materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of a Framework for Data Integration, Assimilation, and Learning for Geological Carbon Sequestration (DIAL-GCS) (Final Report)

This project aimed to develop and demonstrate a Data Integration, Assimilation, and Learning framework for geologic carbon sequestration projects (DIAL-GCS). DIAL-GCS is an intelligence monitoring system (IMS) for automating GCS closed-loop management by leveraging recent developments in machine learning technologies, complex event processing (CEP), and reduced-order modeling. The safe and efficient operation of GCS repositories requires integrated monitoring to track the injected CO¬2 as it moves within a storage reservoir. GCS projects are data intensive, as a result of proliferation of digital instrumentation and smart-sensing technologies. GCS projects are also resource intensive, often requiring multidisciplinary teams performing different monitoring, verification, accounting (MVA) tasks throughout the lifecycle of a project to ensure secure containment of injected CO2. The success of GCS thus depends in a large part on our ability to access, assimilate, and analyze heterogeneous data and information sources in a timely manner. This project included a number of meaningful and necessary tasks to transform the human domain knowledge into machine-interpretable rules for automating knowledge extraction and discovery in GCS. The specific technical objectives of the proposed DIAL-GCS project were to develop an ontology-driven GCS data management module for storing, querying, and exchanging GCS data (both historic and live sensor data) from multiple sources and in heterogeneous formats. Incorporate a CEP engine for detecting abnormal situations by seamlessly combining expert knowledge, rule-based reasoning, and machine learning. Enable uncertainty quantification and predictive analytics using a combination of coupled-process modeling, AI/ML methods, and reduced-order modeling, and integrate and demonstrate the system’s capabilities with both real and simulated data. As far as we know, this is one of the first projects aimed to develop intelligent monitoring systems (IMS) targeting the GCS. Under this project, the team had developed a large number of web applications and scientific algorithms that contribute the main theme of intelligent monitoring. The team has published more than a dozen peer reviewed papers and disseminated the research results at multiple technical meetings.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Ground-based temperature and humidity profiling: combining active and passive remote sensors

Abstract. Thermodynamic profiles in the planetary boundary layer (PBL) are important observations for a range of atmospheric research and operational needs. These profiles can be retrieved from passively sensed spectral infrared (IR) or microwave (MW) radiance observations or can be more directly measured by active remote sensors such as water vapor differential absorption lidars (DIALs). This paper explores the synergy of combining ground-based IR, MW, and DIAL observations using an optimal-estimation retrieval framework, quantifying the reduction in the uncertainty in the retrieved profiles and the increase in information content as additional observations are added to IR-only and MW-only retrievals. This study uses ground-based observations collected during the Perdigão field campaign in central Portugal in 2017 and during the DIAL demonstration campaign at the Atmospheric Radiation Measurement Southern Great Plains site in 2017. The results show that the information content in both temperature and water vapor is higher for the IR instrument relative to the MW instrument (thereby resulting in smaller uncertainties) and that the combined IR + MW retrieval is very similar to the IR-only retrieval below 1.5 km. However, including the partial profile of water vapor observed by the DIAL increases the information content in the combined IR + DIAL and MW + DIAL water vapor retrievals substantially, with the exact impact vertically depending on the characteristics of the DIAL instrument itself. Furthermore, there is a slight increase in the information content in the retrieved temperature profile using the IR + DIAL relative to the IR-only; this was not observed in the MW + DIAL retrieval.

54 ENVIRONMENTAL SCIENCES↗

Bragg Spot Finder (BSF): a new machine-learning-aided approach to deal with spot finding for rapidly filtering diffraction pattern images

Macromolecular crystallography contributes significantly to understanding diseases and, more importantly, how to treat them by providing atomic resolution 3D structures of proteins. This is achieved by collecting X-ray diffraction images of protein crystals from important biological pathways. Spotfinders are used to detect the presence of crystals with usable data, and the spots from such crystals are the primary data used to solve the relevant structures. Having fast and accurate spot finding is essential, but recent advances in synchrotron beamlines used to generate X-ray diffraction images have brought us to the limits of what the best existing spotfinders can do. This bottleneck must be removed so spotfinder software can keep pace with the X-ray beamline hardware improvements and be able to see the weak or diffuse spots required to solve the most challenging problems encountered when working with diffraction images. In this paper, we first present Bragg Spot Detection (BSD), a large benchmark Bragg spot image dataset that contains 304 images with more than 66 000 spots. We then discuss the open source extensible U-Net-based spotfinder Bragg Spot Finder (BSF), with image pre-processing, a U-Net segmentation backbone, and post-processing that includes artifact removal and watershed segmentation. Finally, we perform experiments on the BSD benchmark and obtain results that are (in terms of accuracy) comparable to or better than those obtained with two popular spotfinder software packages ( Dozor and DIALS ), demonstrating that this is an appropriate framework to support future extensions and improvements.

36 MATERIALS SCIENCE↗

Error reduction in laser remote sensing - Combined effects of cross correlation and signal averaging

A systematic analysis is presented of the extent to which the accuracy of a differential-absorption lidar (DIAL) measurement may be improved by using the combined effects of signal averaging and temporal cross correlation. Previous studies which considered these effects separately are extended by incorporating both effects into a single analytical framework. In addition, experimental results involving lidar returns from a diffusely reflecting target using a dual-CO2 laser DIAL system with both heterodyne and direct detection are presented. These results are shown to be in good agreement with the theoretical analysis and help establish the limits of accuracy achievable under various experimental conditions.

Menyuk, N.↗

Rolling Horizon Based Temporal Decomposition for the Offline Pickup and Delivery Problem with Time Windows

The offline pickup and delivery problem with time windows (PDPTW) is a classical combinatorial optimization problem in the transportation community, which has proven to be very challenging computationally. Due to the complexity of the problem, practical problem instances can be solved only via heuristics, which trade-off solution quality for computational tractability. Among the various heuristics, a common strategy is problem decomposition, that is, the reduction of a large-scale problem into a collection of smaller sub-problems, with spatial and temporal decompositions being two natural approaches. While spatial decomposition has been successful in certain settings, effective temporal decomposition has been challenging due to the difficulty of stitching together the sub-problem solutions across the decomposition boundaries. In this work, we introduce a novel temporal decomposition scheme for solving a class of PDPTWs that have narrow time windows, for which it is able to provide both fast and high-quality solutions. We utilize techniques that have been popularized recently in the context of online dial-a-ride problems along with the general idea of rolling horizon optimization. To the best of our knowledge, this is the first attempt to solve offline PDPTWs using such an approach. To show the performance and scalability of our framework, we use the optimization of paratransit services as a motivating example. Due to the lack of benchmark solvers similar to ours (i.e., temporal decomposition with an online solver), we compare our results with an offline heuristic algorithm using Google OR-Tools. In smaller problem instances (with an average of 129 requests per instance), the baseline approach is as competitive as our framework. However, in larger problem instances (approximately 2,500 requests per instance), our framework is more scalable and can provide good solutions to problem instances of varying degrees of difficulty, while the baseline algorithm often fails to find a feasible solution within comparable compute times.

Kim, Youngseo↗

TROPoe retrievals from SGP C1

The TROPoe (formerly called AERIoe) algorithm (Turner and Löhnert 2014, 2021; Turner and Blumberg 2019) retrieves profiles of temperature and water vapor mixing ratio, together with cloud properties for a single-layer cloud (i.e., LWP, effective radius), from AERI-observed infrared radiance spectrum. The data can be used to characterize the evolution of the planetary boundary layer and boundary layer clouds. This data set was collected at the ARM SGP Central Facility (CF) during and after the MicroPulse DIAL Demonstration (MPDDEMO) field campaign. The TROPoe retrieval was run at 5-minute resolution, but retrievals can be performed at the maximum temporal resolution of the AERI instrument (order 30 s) -- if this higher temporal resolution is desired, please contact Dave Turner. This is a physical-iterative retrieval method. The retrieval of thermodynamic profiles from spectral infrared radiance observations is an ill-posed problem, and thus constraints need to be included in the retrieval algorithm to provide physically plausible results. Here, we use a climatology of radiosonde profiles collected at the ARM SGP site during the summer as our prior information in an optimal estimation framework. Surface meteorology and output from the rapid-refresh (RAP) numerical weather prediction model (above 4 km) were used as additional constraints by the retrieval. As the method uses an optimal estimation framework, a full error covariance matrix of each solution is included in the output file. The 1-sigma uncertainty of each retrieved variable, which is derived from the error covariance matrix, is included for each scientific field and is named "sigma_X", where "X" is the name of the scientific field (e.g., 'temperature'). The information content in the AERI observations, which is in the "dfs" field, on the thermodynamic profiles is primarily concentrated in the lowest 3 km or up to cloud base; the retrieved data should not be used above that level (or used with caution). There is an overall "qc_flag" field that is set when a retrieval should not be trusted. However, the logic that sets this flag did not work correctly, and it should not be used. Instead, consider all retrievals that have a value for "converged_flag" greater than 0 as valid. If you have any questions, contact Dave Turner. This is Release_2_12 of the TROPoe algorithm.

54 ENVIRONMENTAL SCIENCES↗

Adaptive simulations enable computational design of electron beam processing of nanomaterials with supersonic micro-jet precursor

Focused Electron Beam Induced Processing (FEBIP) is a powerful tool for the “direct-write” of nanomaterials with the possibility of atomistic control on suspended 2D material substrates. FEBIP capabilities have been significantly expanded by using a localized jet-based delivery of precursors, and especially when a thermally energized supersonic micro-jet enhances the delivery of mass flux along with controlling the far-from-equilibrium thermodynamic state of adsorbed adatoms. The possibilities of growing nanomaterials with “dialed-in” composition with ultra-high growth rates and aspect ratios up to 100:1 have been demonstrated using the supersonic micro-jet-FEBIP. Bringing this scientific discovery to the level of maturity required for practical applications in additive nanomanufacturing requires simulation tools that are capable of capturing the complex flow physics of micro-jet-substrate interactions that bridge a wide range of flow regimes from the high-density gas micro-jet expanding into the vacuum environment of FEBIP. To address this significant computational challenge, a new approach has been developed and described in this work for a multiscale adaptive DSMC (Direct Simulation Monte Carlo) algorithm to predict the micro-jet gas dynamics in an FEBIP environment, spanning the full range of flow regimes from low Knudsen (Kn) number O(0.01) continuum flow to high Kn of O(10) for the molecular flow within a unified computational framework. Here, the fundamental principles of the adaptive DSMC algorithm are described, its viability as a DSMC technique is demonstrated, and computational improvements for the benchmark cases are discussed in the context of advancing 3D nanofabrication with FEBIP. Ultimately, combining the first principle simulations via adaptive DSMC with the complementary experimental data will enable the creation of the powerful CAD tools for in silico design and optimal operation of micro-jet-FEBIP.

36 MATERIALS SCIENCE↗

Dynamical Dark Matter from strongly-coupled dark sectors

Dynamical Dark Matter (DDM) is an alternative framework for dark-matter physics in which the dark sector comprises a vast ensemble of particle species whose Standard-Model decay widths are balanced against their cosmological abundances. Previous studies of this framework have focused on a particular class of DDM ensembles—motivated primarily by Kaluza-Klein towers in theories with extra dimensions—in which the density of dark states scales roughly as a polynomial of the mass. In this paper, by contrast, we study the properties of a different class of DDM ensembles in which the density of dark states grows exponentially with mass. Ensembles with this Hagedorn-like property arise naturally as the “hadronic” resonances associated with the confining phase of a strongly coupled dark sector; they also arise naturally as the gauge-neutral bulk states of Type I string theories. We study the dynamical properties of such ensembles and demonstrate that an appropriate DDM-like balancing between decay widths and abundances can emerge naturally—even with an exponentially rising density of states. We also study the effective equations of state for such ensembles and investigate some of the model-independent observational constraints on such ensembles that follow directly from these equations of state. In general, we find that such constraints tend to introduce correlations between various properties of these DDM ensembles such as their associated mass scales, lifetimes, and abundance distributions. For example, we find that these constraints allow DDM ensembles with energy scales ranging from the GeV scale all the way to the Planck scale, but that the total present-day cosmological abundance of the dark sector must be spread across an increasing number of different states in the ensemble as these energy scales are dialed from the Planck scale down to the GeV scale. Furthermore, numerous other correlations and constraints are also discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

Evaluation and Intercomparison of Wildfire Smoke Forecasts from Multiple Modeling Systems for the 2019 Williams Flats Fire

Wildfire smoke is one of the most significant concerns of human and environmental health, associated with its substantial impacts on air quality, weather, and climate. However, biomass burning emissions and smoke remain among the largest sources of uncertainties in air quality forecasts. In this study, we evaluate the smoke emissions and plume forecasts from 12 state-of-the-art air quality forecasting systems during the Williams Flats fire in Washington State, US, August 2019, which was intensively observed during the Fire Influence on Regional to Global Environments and Air Quality (FIREX-AQ) field campaign. Model forecasts with lead times within 1 d are intercompared under the same framework based on observations from multiple platforms to reveal their performance regarding fire emissions, aerosol optical depth (AOD), surface PM2.5, plume injection, and surface PM2.5 to AOD ratio. The comparison of smoke organic carbon (OC) emissions suggests a large range of daily totals among the models, with a factor of 20 to 50. Limited representations of the diurnal patterns and day-to-day variations of emissions highlight the need to incorporate new methodologies to predict the temporal evolution and reduce uncertainty of smoke emission estimates. The evaluation of smoke AOD (sAOD) forecasts suggests overall underpredictions in both the magnitude and smoke plume area for nearly all models, although the high-resolution models have a better representation of the fine-scale structures of smoke plumes. The models driven by fire radiative power (FRP)-based fire emissions or assimilating satellite AOD data generally outperform the others. Additionally, limitations of the persistence assumption used when predicting smoke emissions are revealed by substantial underpredictions of sAOD on 8 August 2019, mainly over the transported smoke plumes, owing to the underestimated emissions on 7 August. In contrast, the surface smoke PM2.5 (sPM2.5) forecasts show both positive and negative overall biases for these models, with most members presenting more considerable diurnal variations of sPM2.5. Overpredictions of sPM2.5 are found for the models driven by FRP-based emissions during nighttime, suggesting the necessity to improve vertical emission allocation within and above the planetary boundary layer (PBL). Smoke injection heights are further evaluated using the NASA Langley Research Center's Differential Absorption High Spectral Resolution Lidar (DIAL-HSRL) data collected during the flight observations. As the fire became stronger over 3–8 August, the plume height became deeper, with a day-to-day range of about 2–9 km a.g.l. However, narrower ranges are found for all models, with a tendency of overpredicting the plume heights for the shallower injection transects and underpredicting for the days showing deeper injections. The misrepresented plume injection heights lead to inaccurate vertical plume allocations along the transects corresponding to transported smoke that is 1 d old. Discrepancies in model performance for surface PM2.5 and AOD are further suggested by the evaluation of their ratio, which cannot be compensated for by solely adjusting the smoke emissions but are more attributable to model representations of plume injections, besides other possible factors including the evolution of PBL depths and aerosol optical property assumptions. By consolidating multiple forecast systems, these results provide strategic insight on pathways to improve smoke forecasts.

AOD↗

A trait-based framework for linking microbial communities with carbon transformations under precipitation change

Droughts are common throughout the world. As the climate changes, droughts may become more frequent and intense. Still, scientists are uncertain about how drought will affect the natural world, particularly the bacteria, fungi, and other microbes that live in soils. These tiny life forms are crucial because they control the Earth’s flows of carbon and essential nutrients. Researchers at the University of California, Irvine, and Lawrence Berkeley National Laboratory teamed up to study how the microbiome, or collection of bacteria and fungi in the soil, deals with drought. Since 2007, the researchers have used shelters with retractable roofs to prevent nearly half of normal rainfall from reaching grass and shrub ecosystems, and their soil microbiomes, in Southern California. The study team discovered that microbes have some clever tricks up their sleeve for surviving drought. When growing on dead grass as a food source, microbes ramp up production of specialized chemicals called osmolytes that keep their cells from drying out. But microbes growing on dead shrubs face another problem. Unlike grass, shrub leaves are a lousy food source. To digest and consume shrub leaves, microbes have to exude more enzymes, which act like biochemical chef knives that chop complex leaf molecules into bite-sized pieces. Carbon is the coin of the microbial realm, earned via enzyme action or slurping up dead plant juices. Microbes growing under normal conditions on tasty dead grass have it easy: they can spend most of their carbon currency on growth. With drought, life gets harder as microbes need to pay up for osmolytes and ramp down their growth. It gets worse with shrub leaves because microbes have to multi-task among growth, enzyme secretion, and osmolyte production. When drought hits, microbes on shrub leaves forgo the osmolytes, probably because losing the carbon revenue from enzyme investment would be a deal-breaker for survival. The next question tackled by the researchers asked how the genes controlling microbial lifestyles sort out across the tree of life. Most microbiologists thought these lifestyles would correspond to rather large branches on the tree. But the study team found that in fact, very closely related microbes differ in important and interesting ways. For example, bacteria that have nearly identical housekeeping genes respond distinctively to warming, rainfall, and plant chemistry. As a result, soil microbiomes are much richer in diversity than originally thought. And studying microbial diversity in much greater detail could open up many more possibilities for how microbial life deals with changing environmental conditions. Trying to understand microbial life without the fine details of genetic diversity is like trying to stream Netflix on a dial-up connection. By looking across the landscape, the researchers revealed that microbial diversity is absolutely critical for maintaining the planet’s flows of carbon and nutrients. The study team designed a new technology—microbial cages—for transplanting intact microbiomes. With the cages, the researchers could move microbiomes to novel environments and compare their ability to cycle carbon and nutrients. In some cases, performance tailed off when microbiomes found themselves in a new environment, but in other cases, performance rivaled or even exceeded that of the resident microbiome. And even the low performers eventually caught up to the native microbiomes if given sufficient time. These findings mean that microbiomes—at least in Southern California—may be resilient to climate shifts due to a high diversity of microbial lifestyles. Coping with heat and drought may literally be in their DNA. The last piece of the research puzzle, and a “Holy Grail” for microbial ecologists, is to forecast the behavior of diverse microbiomes. To meet this challenge, the study team developed new theory and computer models. For the first time, these models account for hundreds of different microbes and how their intricate lifestyles cope with drought. The models are starting to connect the tiniest microbes with the global cycles that sustain Earth’s farms, fields, and forests. With that connection, it will be easier for society to plan for a world with more droughts and other climate disruptions.

54 ENVIRONMENTAL SCIENCES↗