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

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

The New 20-Year Global Precipitation Climatology Project (GPCP) Merged Satellite and Rainguage Monthly Analysis

A new 20-year, monthly, globally complete precipitation analysis has been completed as part of the World Climate Research Program's (WCRP/GEWEX) Global Precipitation Climatology Project (GPCP). This Version 2 of the community generated data set is a result of combining the procedures and data sets as described. The global, monthly, 2.5x 2.5 degree latitude-longitude product utilizes precipitation estimates from low-orbit microwave sensors (SSM/1) and geosynchronous IR sensors and raingauge information over land. The low-orbit microwave estimates are used to adjust or correct the geosynchronous IR estimates, thereby maximizing the utility of the more physically-based microwave estimates and the finer time sampling of the geosynchronous observations. Information from raingauges is blended into the analyses over land. In the 1986-present period TOVS-based precipitation estimates are adjusted to GPCP fields and used in polar regions to produce globally-complete results. The extension back to 1979 utilizes the procedures of Xie and Arkin and their OLR Precipitation Index (OPI). The 20-year climatology of the Version 2 GPCP analysis indicates the expected features of a very strong Pacific Ocean ITCZ and SPCZ with maximum 20-year means approaching 10 mm/day. A similar strength maximum over land is evident over Borneo. Weaker maxima in the tropics occur in the Atlantic ITCZ and over South America and Africa. In mid-latitudes of the Northern Hemisphere the Western Pacific and Western Atlantic maxima have values of approximately 7 mm/day, while in the Southern Hemisphere the mid-latitude maxima are located southeast of Africa, in mid-Pacific as an extension of the SPCZ and southeast of South America. In terms of global totals the GPCP analysis shows 2.7 mm/day (3.0 mm/day over ocean; 2.1 mm/day over land), similar to the Jaeger climatology, but not other climatologies. Zonal averages peak at 6 mm/day at 7*N with mid-latitude peaks of about 3 mm/day at 40-45* latitude. Poleward of 45* the GPCP analysis shows larger zonally-averaged values than most previous satellite-based estimates, although the values are similar to tl,ie Jaeger climatology. Over both ocean areas and at high latitudes the analysis requires additional validation and comparison with special, independent data sets from field experiments and from the Tropical Rain Measuring Mission (TRMM) to confirm the absolute magnitude and variations of precipitation seen in the analysis. Interannual and other variations of the global fields will be shown focusing on the recent ('97-'99) ENSO event compared with previous events, including teleconnections at mid and high latitudes. An ENSO Precipitation Index (ESPI) calculated using the new data set will be described and related to the evolution of the ENSO events during the 20-year period.

Adler, Robert↗
NASA NTRS1971

Microwave evidence for interstellar molecules.

The present state of microwave observations of interstellar molecules is reviewed, with emphasis on the need for accurate theoretical understanding of their rates and modes of production. Typical abundances of molecular species in dark interstellar clouds are tabulated, and it is shown that in addition to abundance information observations of molecular lines can yield data on the isotope contents, velocities, and temperatures of the clouds in which they exist. Collisions, spontaneous emission, the isotropic radiation, radiation trapping, and higher-frequency radiation are evaluated as factors contributing to molecular excitation processes.

Townes, C. H.↗
NASA NTRS2014

Dynamic Responses of the Earth's Outer Core to Assimilation of Observed Geomagnetic Secular Variation

Assimilation of surface geomagnetic observations and geodynamo models has advanced very quickly in recent years. However, compared to advanced data assimilation systems in meteorology, geomagnetic data assimilation (GDAS) is still in an early stage. Among many challenges ranging from data to models is the disparity between the short observation records and the long time scales of the core dynamics. To better utilize available observational information, we have made an effort in this study to directly assimilate the Gauss coefficients of both the core field and its secular variation (SV) obtained via global geomagnetic field modeling, aiming at understanding the dynamical responses of the core fluid to these additional observational constraints. Our studies show that the SV assimilation helps significantly to shorten the dynamo model spin-up process. The flow beneath the core-mantle boundary (CMB) responds significantly to the observed field and its SV. The strongest responses occur in the relatively small scale flow (of the degrees L is approx. 30 in spherical harmonic expansions). This part of the flow includes the axisymmetric toroidal flow (of order m = 0) and non-axisymmetric poloidal flow with m (is) greater than 5. These responses can be used to better understand the core flow and, in particular, to improve accuracies of predicting geomagnetic variability in future.

secular variation↗
NASA NTRS2000

Global Patterns of Precipitation Anomalies Related to ENSO as Determined by the 20-Year GPCP Analysis

The new 20-year, monthly, globally complete precipitation analysis of the Global Precipitation Climatology Project (GPCP) is used to analyze ENSO-related precipitation anomalies over the globe. This Version 2 of the community generated data set is global, monthly, at 2.5 deg x 2.5 deg latitude-longitude resolution and utilizes precipitation estimates from low-orbit microwave sensors (SSM/I) and geosynchronous IR sensors and raingauge information over land. In the 1987-present period the low-orbit microwave (SSM/I) estimates are used to adjust or correct the geosynchronous IR estimates, thereby maximizing the utility of the more physically-based microwave estimates and the finer time sampling of the geosynchronous observations. Information from raingauges is blended into the analyses over land. The extension back to 1979 utilizes the OLR Precipitation Index (OPI) for the satellite component. An ENSO Precipitation Index (ESPI) using gradients of precipitation anomalies in the Maritime-Continent/Pacific Ocean region is used to define El Nino/La Nina months during the 20-year record. Mean anomalies for El Nino and La Nina are examined along with variations with respect to season and for individual events. The El Nino and La Nina mean anomalies are near mirror images of each other and when combined produce an ENSO signal with significant spatial continuity over large distances. This El Nino minus La Nina standardized precipitation anomaly map shows the usual positive anomaly over the central and eastern Pacific Ocean with the negative anomaly over the maritime continent along with an additional negative anomaly over Brazil and the Atlantic Ocean extending into Africa and a positive anomaly over the Horn of Africa and the western Indian Ocean. From these features along the Equator narrow positive and negative anomalies extend into middle latitudes in a V-shaped pattern open to the East as described by previous investigators. A number of the features are shown to continue into high latitudes. Positive anomalies extend in the Southern Hemisphere (S.H.) from the Pacific southeastward across Chile and Argentina into the south Atlantic Ocean. In the Northern Hemisphere (N.H.) the counterpart feature extends across the southern U.S. and Atlantic Ocean into Europe. Further to the west a negative anomaly extends southeastward again from the Maritime Continent across the South Pacific and through the Drake Passage. The N.H. counterpart crosses the North Pacific and southern Canada. Other features seemingly extend into Antarctica and into the Arctic Ocean.

Adler, Robert↗
NASA NTRSDate not supplied

Analysis of Ground-Based Observations of TLES From Spritacular Project Database

Spritacular is a citizen science project that was launched in October of 2022. It provides a space for anyone to submit their transient luminous event (TLE) images along with observational information, i.e. time, geographic location, direction, camera setup. Along with submissions, one can also help identify different types of TLEs in the images submitted. Since its inception hundreds of images have been submitted to the project database by its users. Not only does the database itself provide a record of observations, but these submissions allow for scientists with access to a wider array of observational platforms to obtain a better understanding of TLE’s without having to chase or hunt for them. Citizen science databases come with pros and cons when dealing with observational science and trying to work across different platforms. Using this database, over one hundred sprites were found to have accurate pointing and adequate temporal resolution to attempt to match both ground based (National Lightning Detection Network [NLDN]) and satellite based (Geostationary Lightning Mapper [GLM]) sensors. A statistical analysis of these TLE properties as well as a discussion about the implications these measurements have on the hunt for TLEs both in current space based observational platforms such as the Atmosphere-Space Interaction Monitor (ASIM), International Space Station Lightning Imaging Sensor (ISS-LIS), and GLM or legacy satellite instruments such as the Lightning Imaging Sensor (LIS) on the Tropical Rainfall Measuring Mission (TRMM) satellite will be presented.

T. Daniel Walker↗
NASA NTRS1983

RS CVn stars - Chromospheric phenomena

The observational information regarding chromospheric emission features in surface-active RS CVn stars is reviewed. Three optical features are considered in detail: Ca II H and K, Balmer H-alpha and He I 10830 A. While the qualitative behavior of these lines is in accord with solar-analogy/rotation-activity ideas, the quantitative variation and scaling are very poorly understood. In many cases, the spectroscopic observations with sufficient SNR and resolution to decide these questions have simply not yet been made. The FK Com stars, in particular, present extreme examples of rotation that may well tax present understanding of surface activity to its limits.

Bopp, B. W.↗
NASA NTRS2020

Distributed Spacecraft Autonomy (DSA): Development of Swarm Autonomy Capability and Scalability for Spacecraft

The Distributed Spacecraft Autonomy project is developing a suite of software tools that enable an operator to command and receive data from a swarm as a single entity, enable a swarm to autonomously coordinate its actions via distributed decision making and reactive closed-loop control, and model swarm behavior in the presence of anomalies or failures. Our use case is the mapping of the electron density of the ionosphere using radio tomography by coordinating the selection of appropriate GPS channels, and by recording Total Electron Count (TEC)measurements. DSA will be demonstrated on board the NASA Ames Starling mission a swarm of four small, LEO spacecraft, scheduled to launch in 2021. We will also perform a ground demonstration with simulated and hardware-in-the-loop elements, to validate the tools for controlling swarms of up to 100 assets.The capability to communicate autonomously between the swarm satellites is demonstrated via a sophisticated simulation architecture. Historical Plasma sphere TEC data obtained via dual-band Novatel GPS Receivers are utilized as a representative input data set for the swarm. The representative TEC data and GPS satellite observability information is fed to the autonomous software package in place of a true real-time ground data collection process. The swarm satellites actively share status updates amongst one another and utilize multi-agent decision making to optimally identify regions of interest in the TEC distribution. The software,aware of the bandwidth limitations of the swarm satellites, prioritizes explorative measurements,which define the range of observability for the satellites, as well as exploitative measurements,which focus on maximizing the observance potential of regions with prolonged, elevated TEC density. The science of this study can ultimately be used to determine the dynamics and coupling of Earth's magnetosphere, ionosphere, and atmosphere and their response to solar and terrestrial inputs. The findings can be applied to the imaging of critical, transient phenomena in the magnetosphere in later missions. Meanwhile, the swarm autonomy capabilities have far reaching potential in future satellite missions.As an experimental demonstration of the autonomous capabilities of the network, a message is first printed within a core Flight Executive (cFE) application. Two cFE applications that communicate with one another within the same core Flight System (cFS) are shown.Communication between mission applications on the internal cFE bus is extended to utilize Data Distribution Service (DDS) for vehicle-to-vehicle networking. The DDS middle ware provides reliable delivery, routing, and topic subscription features over User Data gram Protocol (UDP).Leveraging Linux containerization, a networked set of satellite instances are generated by script to simulate swarm behavior. Swarm commanding and synchronization through the network is demonstrated under various topologies and data-loss conditions. Finally, autonomous swarms calability from 2 satellites to 100 satellites is shown.

Fugate, Jason↗
NASA NTRSDate not supplied

Distributed Spacecraft Autonomy - Development of Swarm Autonomy Capability and Scalability for Spacecraft

The Distributed Spacecraft Autonomy project is developing a suite of software tools that enable an operator to command and receive data from a swarm as a single entity, enable a swarm to autonomously coordinate its actions via distributed decision making and reactive closed-loop control, and model swarm behavior in the presence of anomalies or failures. Our use case is the mapping of the electron density of the ionosphere using radio tomography by coordinating the selection of appropriate GPS channels, and by recording Total Electron Count (TEC) measurements. DSA will be demonstrated onboard the NASA Ames Starling mission – a swarm of four small, LEO spacecraft, scheduled to launch in 2021. We will also perform a ground demonstration with simulated and hardware-in-the-loop elements, to validate the tools for controlling swarms of up to 100 assets. The capability to communicate autonomously between the swarm satellites is demonstrated via a sophisticated simulation architecture. Historical Plasmasphere TEC data obtained via dual-band Novatel GPS Receivers are utilized as a representative input dataset for the swarm. The representative TEC data and GPS satellite observability information is fed to the autonomous software package in place of a true real-time ground data collection process. The swarm satellites actively share status updates amongst one another and utilize multi-agent decision making to optimally identify regions of interest in the TEC distribution. The software, aware of the bandwidth limitations of the swarm satellites, prioritizes explorative measurements, which define the range of observability for the satellites, as well as exploitative measurements, which focus on maximizing the observance potential of regions with prolonged, elevated TEC density. The science of this study can ultimately be used to determine the dynamics and coupling of Earth’s magnetosphere, ionosphere, and atmosphere and their response to solar and terrestrial inputs. The findings can be applied to the imaging of critical, transient phenomena in the magnetosphere in later missions. Meanwhile, the swarm autonomy capabilities have far reaching potential in future satellite missions. As an experimental demonstration of the autonomous capabilities of the network, a message is first printed within a core Flight Executive (cFE) application. Two cFE applications that communicate with one another within the same core Flight System (cFS) are shown. Communication between mission applications on the internal cFE bus is extended to utilize Data Distribution Service (DDS) for vehicle-to-vehicle networking. The DDS middleware provides reliable delivery, routing, and topic subscription features over User Datagram Protocol (UDP). Leveraging Linux containerization, a networked set of satellite instances are generated by script to simulate swarm behavior. Swarm commanding and synchronization through the network is demonstrated under various topologies and data-loss conditions. Finally, autonomous swarm scalability from 2 satellites to 100 satellites is shown.

Distributed Autonomy↗
DOE OSTI2021

Structurally flexible cloud microphysics, observationally constrained at all scales via ML-accelerated Bayesian inference

We discuss the challenge of developing observationally informed parameterizations of microphysics for use at a hierarchy of modeling scales. Our proposed approach is applicable to any domain that suffers from a two-fold parameterization problem, where physical processes are not resolved at the model scale (the first problem), and those processes are uncertain at any scale (the second problem). For such problems, a physical approach facilitates modeling across scales, as well as systematic observational inference accelerated by machine learning (ML) surrogate models, and quantification of physical uncertainties.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

A score-based diffusion model approach for adaptive learning of stochastic partial differential equation solutions

In this paper, we propose a novel framework for adaptively learning the time-evolving solutions of stochastic partial differential equations (SPDEs) using score-based diffusion models within a recursive Bayesian inference setting. SPDEs play a central role in modeling complex physical systems under uncertainty, but their numerical solutions often suffer from model errors and reduced accuracy due to incomplete physical knowledge and environmental variability. To address these challenges, we encode the governing physics into the score function of a diffusion model using simulation data and incorporate observational information via a likelihood-based correction in a reverse-time stochastic differential equation. This enables adaptive learning through iterative refinement of the solution as new data becomes available. To improve computational efficiency in high-dimensional settings, we introduce the ensemble score filter, a training-free approximation of the score function designed for real-time inference. Numerical experiments on benchmark SPDEs demonstrate the accuracy and robustness of the proposed method under sparse and noisy observations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Retrieval of temperature and humidity profiles from ground-based high-resolution infrared observations using an adaptive fast iterative algorithm

Various retrieval algorithms have been developed for retrieving temperature and water vapor profiles from Atmospheric Emitted Radiance Interferometer (AERI) observations. The physical retrieval algorithm, named AERI Optimal Estimation (AERIoe), outperforms other retrieval algorithms in many aspects except the retrieval time, which is significantly increased due to the complex radiative transfer process. The calculation of the Jacobian matrix is the most computationally intensive step of the physical retrieval algorithm. Interestingly, an analysis of the change in AERI observations' information content with respect to Jacobians revealed that the AERIoe algorithm's performance presents negligible dependence on these metrics. Thus, the Jacobian matrix could remain unchanged when the variation in the atmospheric state is small in the retrieval process to reduce the most time-consuming computation. On the basis of the above findings, a fast physical–iterative retrieval algorithm was proposed by adaptively recalculating Jacobians in keeping with the changes in the atmospheric state. Experiments with synthetic observations demonstrate that the proposed method experiences an average reduction in retrieval time by an impressive 59 % compared to the original AERIoe algorithm while achieving maximum root-mean-square errors of less than 0.95 K and 0.22 log(ppmv) for heights below 3 km for the temperature and water vapor profile, respectively. Further analyses revealed that the fast-retrieval algorithm reached an acceptable convergence rate of 98.7 %, marginally lower than AERIoe's 99.9 % convergence rate for the 826 cases used in this study.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2020

Building a standardized Observing System Simulation Experiment (OSSE) framework for Mars

We advocate that the Decadal Survey recommends the NASA Science Mission Directorate to develop a rigorous Observing System Simulation Experiment (OSSE) framework for Mars, to optimize future atmospheric observations. Atmospheric conditions on Mars are a potential hazard source for landing missions. Errors in the estimates of atmospheric density profiles, inadequate knowledge of wind vertical structure and dust concentration as a function of height are likely causes of uncertainty at the landing site on the order of kilometers. An operational real-time weather forecasting capability for Mars would reduce such uncertainties, carrying enormous benefits to future robotic missions, and would be an invaluable prerequisite for human missions.A real-time forecasting capability relies upon three fundamental components: a critical mass of observing systems, a data assimilation system (DAS), and a global forecast model. The DAS allows the model to ingest the data effectively, optimizing the observational information content,and transforming them into a gridded representation of the atmosphere at a given time, called an ‘analysis’. The analysis is the best estimate of the atmospheric state for that time, and also represents a set of ‘initial conditions’ from which a global model can be initialized, to predict a future state of the atmosphere. The connection between analysis and forecast represents the foundation of modern weather forecasting. However, from the point of view of a forecast system,not all observations are equally impactful, partially because of the problem of “observational error correlation”, one important research topic in data assimilation development. For the Earth, partly due to the spontaneous and deregulated development of observations and forecast capabilities worldwide for more than half a century,the use of observations in contemporary operational forecast systems is suboptimal, with many potentially useful data being underutilized. On the contrary, Mars atmospheric scientists are in the unique situation of designing the next-generation observing systems by learning from the experience gathered on the Earth, so as to assure that the future instruments are specifically optimized to give the maximum benefit to a future weather forecast capability.An immensely powerful tool that has been firmly established by atmospheric scientists on the Earth is represented by a properly designed OSSE framework. A realistic OSSE framework cannot only quantify the benefit of future data types, be them surface based or space borne, but can also help design and optimize an entire observational network. Furthermore, OSSEs can provide deep insights into an atmosphere’s behavior, by addressing conceptual problems of its intrinsic predictability and delineating the regions or features of the atmosphere which are more sensitive to additional data and would benefit from a denser sampling. The difficulties posed by OSSEs are fundamentally different for Earth and Mars. For Earth, the enormous data volume imposes a tremendous constraint on any innovation in the observing systems: it is very hard for a single sensor to impact the skill. For Mars, the problem is the opposite: almost any additional instrument will exert some impact. However, OSSEs can help to evaluate the cost/benefit for every sensor and suggest optimal data configuration and density.The purpose of this white paper is to provide an introduction to a rigorously designed OSSE framework, explain the underlying problems and challenges, and engage the Mars community to collaborate with Earth Atmospheric scientists in order to develop a joint-OSSE framework for Mars with the largest consensual basis possible. An OSSE infrastructure would increase the understanding of the Martian atmosphere, would help NASA to optimize instrument specifications and orbit choice, providing the maximium benefit for a given expenditure of resources, and could even help establishing a roadmap for a future real-time weather forecasting capability.

Oreste Reale↗
NASA NTRSDate not supplied

Dynamic Adjustment of Model Parameters Using Assimilated Boundary Layer Height

The NASA Global Modeling and Assimilation Office is exploring the assimilation of boundary layer height (PBLH) derived from a variety of observations, including radiosondes, GNSS-RO, space- and ground-based lidar, and radar wind profilers. Previous work using the Goddard Earth Observing System (GEOS) has shown that within the lower troposphere, the representation of thermodynamic structure is strongly affected by model parameterizations. In assimilation experiments, parameterizations can compensate for analysis thermodynamic increments and reduce the observation information carried forward in time. To mitigate this effect, the present study explores a dynamic parameter adjustment based on the PBLH analysis field. The PBLH analysis increment is used to adjust model parameters that influence the depth of parameterized boundary layer mixing in both stable and convective regimes. Replay (nudging) experiments and cycled data assimilation experiments are used to evaluate the approach. The parameter adjustment is shown to reduce model compensation of the analysis thermodynamic tendencies and bring model parameterized mixing depths into closer agreement with observed PBLH.

Nathan Arnold↗
DOE OSTI2024

Influence of Antarctic and Greenland Continental Shelf Circulation on High‐Latitude Oceans in E3SM

The science objectives of this project are to simulate and understand the impacts of both deep-basin warm-water intrusions and land-ice melt on the continental shelf circulations and sea-ice distributions around the margins of Greenland and Antarctica. As well, the role of subsurface ocean heat from the Atlantic on declining sea-ice cover in the Arctic is explored. Mesoscale processes and fine bathymetry are implicated in cross-shelf property transports around both Greenland and Antarctica. Therefore, we configured and ran an atmospheric reanalysis-forced global ocean/sea-ice simulation on a grid that reduces from 8 km at the Equator to 2 km at the poles (UH8to2) with 60 vertical levels. It was produced using the Energy Exascale Earth System Model ‘‘HiLAT’’ code (E3SMv0-HiLAT) that uses the Parallel Ocean Program (POP) and CICE5 as its ocean and sea-ice components, respectively. Two main UH8to2 simulations were carried out: one for 1975-2009 and the other for July 2016-2020 after it was initialized from a 1/25° data-assimilative ocean/sea-ice prediction system ocean/sea-ice state. The UH8to2 is not coupled to an active land-ice model. Rather, land-ice melt is represented by observationally informed freshwater fluxes (FWFs). Short (multi-year) UH8to2 simulations were conducted to understand sensitivities when Greenland ice sheet (GrIS) melt is released only at the ocean surface or when it is distributed over the upper water column in accordance with fjord melt plume behavior; these cases were compared with a no GrIS melt case. West Greenland continental shelf currents were fastest in the vertical distribution case and an increase in baroclinic conversion at the shelf break associated with increased eddy kinetic energy was found relative to the surface release case. Further, salinity is lower and meltwater volume greater in the eastern Labrador Sea in the vertical distribution case. For the Arctic, the veracity of the UH8to2 was evaluated for 2017-2020 using available observations. Simulated seasonal sea-ice thickness and concentration are realistic, but the ice is unrealistically thin in the central and eastern Arctic in the fall. Comparisons of vertical sections of ocean temperature, salinity, and buoyancy collected from Ice-Tethered Profilers (ITPs) in the eastern Arctic in the fall and winter of 2019/2020 and co-located/concurrent UH8to2 fields show the stratification over the top 100 m of the water column is too low in the model, the simulated mixed layer too deep, and the simulated subsurface Atlantic Water (AW) too warm; these biases may contribute to the sea-ice biases. A model intercomparison study using the UH8to2 and a forced 1/25° regional Arctic ocean/sea-ice (uses the HYbrid Coordinate Ocean Model and CICE5) simulation further investigates the relationship between AW and sea-ice in the eastern Arctic. The models show a mesoscale-rich pulse of Atlantic Water extending into the eastern basin that reaches maximum intensity in late winter of 2018, after which it decreases in strength. Concurrent and co-located sea-ice melt or the inhibition of sea-ice growth is seen and is attributed to halocline mesoscale eddies doming into the mixed layer with convection bringing this heat into the vicinity of the sea-ice.

58 GEOSCIENCES↗
NASA NTRS2012

The Use of Handheld X-Ray Fluorescence (XRF) Technology in Unraveling the Eruptive History of the San Francisco Volcanic Field, Arizona

While traditional geologic mapping includes the examination of structural relationships between rock units in the field, more advanced technology now enables us to simultaneously collect and combine analytical datasets with field observations. Information about tectonomagmatic processes can be gleaned from these combined data products. Historically, construction of multi-layered field maps that include sample data has been accomplished serially (first map and collect samples, analyze samples, combine data, and finally, readjust maps and conclusions about geologic history based on combined data sets). New instruments that can be used in the field, such as a handheld xray fluorescence (XRF) unit, are now available. Targeted use of such instruments enables geologists to collect preliminary geochemical data while in the field so that they can optimize scientific data return from each field traverse. Our study tests the application of this technology and projects the benefits gained by real-time geochemical data in the field. The integrated data set produces a richer geologic map and facilitates a stronger contextual picture for field geologists when collecting field observations and samples for future laboratory work. Real-time geochemical data on samples also provide valuable insight regarding sampling decisions by the field geologist

Young, Kelsey E.↗
DOE OSTI2025

Structure-Based Analysis of Semisynthetic Anti-TB Rufomycin Analogues

This study employed structural information from cocrystals of rufomycin 4 (1a) and caseinolytic protein C1 (ClpC1)-NTD-wt to guide design and semisynthesis of rufomycin analogues, evaluate their antituberculosis (TB) biological profiles, and establish structure–activity relationships (SAR). Covering three regions of interest (ROIs, A–C) as modification sites, 14 of the 30 semisynthetic analogues (2–31) showed similar or improved MICs relative to the main natural precursors, rufomycins 4/6 (1a/b). Compounds 5 and 27 exhibited up to 10-fold enhanced potency against Mycobacterium tuberculosis (Mtb) in vitro, with MIC values of 1.9 and 1.4 nM, respectively. Evaluation of ClpC1-binding properties used existing ClpC1-NTD complexes with rufomycin 4 (PDB: 6cn8) and ecumicin (PDB: 6pbs) as references. The newly reported X-ray ClpC1-NTD cocrystal structure of 11 (syn. But4-Cl) revealed significant conformational effects involving the side chains of certain amino acids of the heptapeptide and confirmed the importance of ROIs A–C for medicinal chemistry efforts. Observed interactions of the N-terminal tail of ClpC1 with the rufomycin analogues vs ecumicin explains their different modes of inactivating the ClpC1/P1/P2 homeostatic machinery. Collectively, the observations inform further SAR optimization strategies for the rufomycin class of antibiotics and complement our understanding of their mode of action.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Is GW170817 a Multimessenger Neutron Star-Primordial Black Hole Merger?

We investigate the possibility of the gravitational-wave event GW170817 being a light, solar-mass black hole (BH) - neutron star (NS) merger. We explore two exotic scenarios involving primordial black holes (PBH) that could produce such an event, taking into account available observational information on NGC 4993. First, we entertain the possibility of dynamical NS-PBH binary formation where a solar-mass PBH and a NS form a binary through gravitational interaction. We find that while dynamical NS-PBH formation could account for the GW170817 event, the rate is highly dependent on unknown density contrast factors and could potentially be affected by galaxy mergers. We also find that PBH-PBH binaries would likely have a larger merger rate, assuming the density contrast boost factor of an order similar to the NS-PBH case. These exotic merger formations could provide new channels to account for the volumetric rate of compact-object mergers reported by LIGO/Virgo. Secondly, we consider the case where one of the NS's in a binary NS system is imploded by a microscopic PBH. We find that the predicted rate for NS implosion into a BH is very small, at least for the specific environment of NGC 4993. We point out that similar existing (e.g. GW190425 and GW190814) and future observations will shed additional light on these scenarios.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Preserving nonlinear constraints in variational flow filtering data assimilation

Data assimilation aims to estimate the states of a dynamical system by optimally combining sparse and noisy observations of the physical system with uncertain forecasts produced by a computational model. The states of many dynamical systems of interest obey nonlinear physical constraints, and the corresponding dynamics is confined to a certain sub-manifold of the state space. Standard data assimilation techniques applied to such systems yield posterior states lying outside the manifold, violating the physical constraints. This work focuses on particle flow filters which use stochastic differential equations to evolve state samples from a prior distribution to samples from an observation-informed posterior distribution. The variational Fokker-Planck (VFP)—a generic particle flow filtering framework—is extended to incorporate non-linear, equality state constraints in the analysis. To this end, two algorithmic approaches that modify the VFP stochastic differential equation are discussed: (i) VFPSTAB, to inexactly preserve constraints with the addition of a stabilizing drift term, and (ii) VFPDAE, to exactly preserve constraints by treating the VFP dynamics as a stochastic differential-algebraic equation (SDAE). Additionally, an implicit-explicit time integrator is developed to evolve the VFPDAE dynamics. The strength of the proposed approach for constraint preservation in data assimilation is demonstrated on three test problems: the double pendulum, Korteweg-de-Vries, and the incompressible Navier-Stokes equations.

97 MATHEMATICS AND COMPUTING↗