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NASA NTRS2010

Active Debris Removal - A Grand Engineering Challenge for the Twenty-First Century

The collision between Iridium 33 and Cosmos 2251 in 2009 underlined the potential of an ongoing collision cascade effect (the Kessler Syndrome ) in the near-Earth orbital debris environment. A 2006 NASA analysis of the instability of the debris population in the low Earth orbit (LEO, the region below 2000 km altitude) shows that the environment has reached a point where the debris population will continue to increase in the next 200 years, even without any future launches. The increase is driven by fragments generated via collisions among existing objects in LEO. In reality, the situation will be worse than this prediction because satellite launches will continue and unexpected major breakups may continue to occur. Mitigation measures commonly adopted by the international space community (such as the 25-year rule) will help, but will be insufficient to stop the population growth. To better preserve the near-Earth space environment for future generations, active debris removal (ADR) should be considered. The idea of active debris removal is not new. However, due to the monumental technical, resource, operational, legal, and political challenges associated with removing objects from orbit, it has not yet been widely considered feasible. The recent major breakup events and the environment modeling efforts have certainly reignited the interest in using active debris removal to remediate the environment. This trend is further highlighted by the National Space Policy of the United States of America, released by the White House in June 2010, where the President explicitly directs NASA and the Department of Defense to pursue research and development of technology and techniques, to mitigate and remove on-orbit debris, reduce hazards, and increase understanding of the current and future debris environment. A 2009 modeling study by the NASA Orbital Debris Program Office has shown that, in order to maintain the LEO debris population at a constant level for the next 200 years, an active debris removal of about five objects per year is needed. The targets identified for removal are those with the highest mass and collision probability products. Analyses from the study indicate that the majority of those objects are spent upper stages with masses ranging from 1 to more than 8 metric tons, residing in several altitude regions and concentrated in about 10 inclination bands. To remove five of those objects per year in a cost-effective manner truly represents a grand challenge in engineering and technology development. An end-to-end debris removal operation includes, in general terms, launches orbit rendezvous, precision tracking, stabilization (of the tumbling motion), capture, and deorbit of the targets. An ADR system deigned to remove a single object is not very cost-effective. Therefore, the repeatability of the removal system is almost a requirement. Some of the technologies involved in the ADR process do exist, but the difficulty is to make them more cost effective. Other technologies, such as ways to stabilize a massive tumbling upper stage and the capture mechanisms, are new and will require major innovative research and development efforts. This paper summarizes an updated assessment of the environment, including what needs to be done to control the population growth, and outlines the major engineering and technology challenges to carry out active debris removal to preserve the environment.

Liou, Jer-Chyi↗

DOE OSTI2020

ChIMES: A Machine-Learned Interatomic Model Targeting Improved Description of Condensed Phase Chemistry in Energetic Materials

In this report we detail completion of a Physics and Engineering Model Level Two Milestone targeting improved reactive interatomic potentials (IAPs) for energetic materials (EM) through machine learning. The specific goals of this milestone were to develop, validate, and document a new reactive molecular dynamics method for EM, based on machine learning by (1) generating databases of first-principles-derived forces, stresses, and energies for HN3 and 3,4-bis(3-nitrofurazan- 4-yl)furoxan (DNTF) (2) generate atomistic force fields from these databases via ML, and (3) benchmark model performance against first principles calculations. These goals were achieved by (1) further developing a machine learned reactive IAP and generation approach (i.e. the Chebyshev Interaction Model for Efficient Simulation or “ChIMES”), for which resulting IAPs can approach the predictive power of quantum-mechanical approaches at a fraction of the computational expense, and (2) applying the ChIMES framework to develop models for HN3 and DNTF. We find that for simple energetic materials like HN3, high accuracy ChIMES models can be obtained through application of a fitting approach that does not use active machine learning. We demonstrate the suitability of ChIMES models for simulations involving EM by using the HN3 model in multiscale shock technique simulations to predict the HN3 Chapman-Jouguet detonation state and investigate chemical evolution out to 1 ns following shock compression. This model is then used in larger direct shock (DS) simulations for a preliminary investigation of how bubbles (i.e. voids) influence material response under shock compression. We find that more complex EM (i.e. DNTF) necessitate a more sophisticated fitting approach, and develop a new active learning method and python tool to meet this challenge. We demonstrate that this fitting approach yields ChIMES models that out-perform commonly used standard reactive IAPs as well as semi-empirical quantum methods, and discuss the systematic improvability of these actively learned ChIMES models. We also describe challenges related to model development for EM such as DNTF, for which few experimental or previous simulation data are available (e.g. which could otherwise inform generation of training data). To overcome this issue, we establish a semi-empirical quantum ChIMES capability which can be used to efficiently map out relevant thermodynamic and configurational space, and generate ChIMES-IAP training data in a multiscale manner. We also show that these semi-empirical quantum ChIMES models can be used to generate predictions for the shock Hugoniot (the Hugoniot is the locus of thermodynamic states found in a shocked material) equation of state, investigate related thermochemistry, and explore carbon condensation following shock compression. This work represents a substantial advance in our atomistic modeling capability for EM that will provide much needed information on the chemistry of detonation for continued development of continuum models based on the Cheetah thermochemical code.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2011

Contribution of Near Real Time MODIS-Based Forest Disturbance Detection Products to a National Forest Threat Early Warning System

This presentation discusses an effort to compute and post weekly MODIS forest change products for the conterminous US (CONUS), as part of national forest threat early warning system (EWS) known as the U.S. Forest Change Assessment Viewer (FCAV). The US Forest Service, NASA, USGS, and ORNL are working collaboratively to contribute weekly change products to this EWS. Large acreages of the nation's forests are being disturbed by a growing multitude of biotic and abiotic threats that can act either singularly or in combination. When common at regional scales, such disturbances can pose hazards and threats to floral and faunal bio-diversity, ecosystem sustainability, ecosystem services, and human settlements across the conterminous US. Regionally evident forest disturbances range from ephemeral periodic canopy defoliation to stand replacement mortality events due to insects, disease, fire, hurricanes, tornadoes, ice, hail, and drought. Mandated by the Healthy Forest Restoration Act of 2003, this forest threat EWS has been actively developed since 2006 and on-line since 2010. This FCAV system employs 250-meter MODIS NDVI-based forest change products as a key element of the system, providing regional and CONUS scale products in near real time every 8 days. Each forest change product in FCAV is based on current versus historical 24 day composite NDVI data gridded at 231.66 meter resolution. Current NDVI is derived from USGS eMODIS expedited products. MOD13 NDVI is used for constructing historical baselines. CONUS change products are computed for all forests as % change in the current versus historical NDVI. Change products are computed according to previous year, previous 3 years and previous 8 year historical baselines. The use of multiple baselines enables disturbance anomaly phenology to be more fully assessed. CONUS forest change products are posted each week on the FCAV, a web mapping service maintained by the National Environmental Modeling and Analysis Center. The FCAV EWS has been used to aid multiple Federal and State agency forest management activities, including aerial disturbance detection surveys, as well as rapid response preliminary assessments of timber loss due to tornadoes, regional drought studies, and fire damage assessments. The FCAV allows end-users to assess the context of apparent forest vegetation change with respect to ancillary data, such as land cover, topography, hydrology, climate variables, and administrative boundaries. Such change products are being evaluated through case studies involving comparison with higher spatial resolution satellite, aerial, and field data. The presentation will include multiple examples in which regionally evident forest disturbances were successfully detected and monitored with the MODIS-based change products, as part of the FCAV. FCAV's MODIS forest change products enable end-users (e.g., resource managers) to monitor forest hazards at regional scales throughout the year and across the nation.

Spruce, Joseph P.↗

DOE OSTI2021

Proton-induced reactions on Fe, Cu, and Ti from threshold to 55 MeV

Theoretical models often differ significantly from measured data in their predictions of the magnitude of nuclear reactions that produce radionuclides for medical, research, and national security applications. In this paper, we compare a priori predictions from several state-of-the-art reaction modeling packages (CoH, EMPIRE, TALYS, and ALICE) to cross sections measured using the stacked-target activation method. The experiment was performed using the Lawrence Berkeley National Laboratory 88-Inch Cyclotron with beams of 25 and 55 MeV protons on a stack of iron, copper, and titanium foils. Thirty-four excitation functions were measured from 4–55 MeV, including the first measurement of the independent cross sections for nat Fe(p,x) 49,51 Cr, 51,52m,52g,56 Mn, and 58m,58g Co. All of the models, using default input parameters to assess their predictive capabilities, failed to reproduce the isomer-to-ground state ratio for reaction channels at compound and pre-compound energies, suggesting issues in modeling the deposition or distribution of angular momentum in these residual nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRSDate not supplied

Advancement of Entry System Modeling to Support Exploration of Giant Planets

This paper describes NASA’s efforts to advance entry system modeling and simulation capabilities to support future exploration of Giant planets. The Giant planets are key destinations of interest to the planetary science community for their potential to provide insight into the formation and evolution of our Solar System, as well as extrasolar planetary systems. To date, the Galileo atmospheric probe is the only purpose-built entry probe to a Giant planet. Post-flight analysis of Galileo’s performance showed that there was significant recession of the thermal protection system (TPS), well beyond what was anticipated on the flank, and this was due in part to insufficiently accurate capability for estimating the flight environment and TPS response. While Galileo ultimately survived its flight, the example serves to highlight the great challenge of designing successful missions for environments that are poorly understood or where models have not yet been validated. An important means to reduce mission risks is the incorporation of physics-based modeling with well-quantified uncertainties. The emphasis on physics-based modeling – in contrast to empirically-driven models – is motivated by the fact that it is impossible to completely replicate entry environments through ground tests and, therefore, extrapolation to the flight environment is required. Basing analysis in fundamental physics removes the bias of ground test limitations, though one must then be careful to properly characterize model inputs, simplifying assumptions, and the limits wherein the model is valid. NASA’s Entry Systems Modeling (ESM) Project is tasked with investigating such considerations for planetary science missions across the Solar System, and in recent years has begun to do so for Giant planets. The most distinctive features of the Giant planets, from an entry system perspective, are the atmospheres composed primarily of hydrogen and helium. The entry velocities of proposed missions are generally very large and can therefore be expected to result in significant convective and radiative heating generated by the vehicle’s shock layer. Yet thermochemical behavior of the hydrogen-helium system is not well understood under such conditions. The ESM project is leading efforts to develop accurate thermochemical databases based on state-of-the-art measurements in the Electric Arc Shock Tube and detailed computational chemistry. The large heat fluxes anticipated by missions has driven interest in new TPS materials, in particular woven materials, which may be enabling but have never been flown before. Consequently, multiscale models are in development to describe properties and performance of the materials from micro- to system-scale. The goal is to not only provide accurate thermal response but also to inform thermostructural reliability predictions for extreme entries. Additionally, new computational models have been developed to evaluate performance of non-destructive evaluation techniques which are vital to establishing acceptance of systems to be free of manufacturing faults like material cracking, voids, and debonding. Finally, in the area of guidance and control, aerocapture has been shown conceptually to provide a number of mission benefits, including reducing transit time and increasing payload fraction. The ESM project is building a launch-to-landing trajectory simulation capability to enable detailed studies of aerocapture maneuvers in the context of Giant planets missions. The final presentation and paper will describe each of these topics in detail, including discussion of specific gaps and the technical approach to solving them. In addition, the final paper will briefly discuss ongoing coordination between ESM project work and an ESA-funded technology development activity comprised of validation testing in the Oxford T6, IRS PWK and IST ESTHER tunnels, as well as state-to-state modeling of the shock layer to better represent non-Boltzmann energy distributions leading to non-equilibrium radiation.

Entry systems↗

DOE OSTI2025

Simulating Alpha Particles Incident on MKID Chips for Quantum Sensitivity Analysis

Superconducting quantum devices, such as microwave kinetic inductance detectors (MKIDs), are highly sensitive instruments used in quantum computing and advanced sensing technologies. However, their extreme sensitivity also makes them vulnerable to background noise from natural sources like radiation. One significant contributor to this noise is alpha particles emitted by 210Po, a radon decay daughter that accumulates on surfaces near the detector. This project investigates how alpha particles emitted from 210Po interact with MKID chips. These particles can deposit energy on the detector surface, disrupting its operation and generating false signals. Understanding the energy and behavior of these particles is crucial for improving the design and reliability of quantum devices. To explore this, we first modeled the decay chain starting from 210Pb to 210Po using differential equations. This allowed us to predict how the activity of alpha-emitting isotopes changes over time, reaching a steady state after about two years. Next, we simulated alpha particle interactions with the MKID chip using the Geant4 software toolkit. We built a detailed computer model of the detector housing, including the copper lid where alpha particles originate, the silicon chip, and a thin aluminum sensor layer. Alpha particles were emitted isotropically from just beneath the copper lid’s surface, mimicking natural decay conditions. The simulation tracked how these particles deposit energy on the chip, generating electron-hole pairs and phonons. The results provide insight into the behavior of the resultant electron-hole pairs and phonons, giving us a clear understanding of the energy deposition distribution on the chip. This work supports efforts to mitigate background noise in superconducting sensors, advancing their use in quantum computing and sensitive physics experiments.

Hall, Matthew [Fermilab; UCLA]↗

NASA NTRSDate not supplied

GeoAI advances in specific landform mapping

Landform mapping (also referred to as geomorphology or geomorphometry) can be divided into two domains: general and specific (Evans 2012). Whereas general landform mapping categorizes all elements of the study area into landform classes, such as ridges, valleys, peaks, and depressions, the mapping of specific landforms requires the delineation (even if fuzzy) of individual landforms. The former is mainly driven by physical properties such as elevation, slope, and curvature. The latter, however, must consider the cognitive (human) reasoning that discriminates individual landforms in addition to these physical properties (Arundel and Sinha 2018). Both mapping forms are important. General geomorphometry is needed to understand geological and ecological processes and as boundary layer input to climate and environmental models. Specific geomorphometry supports such activities as disaster management and recovery, emergency response, transportation, and navigation. In the United States, individual landforms of interest are named in the U.S. Geological Survey (USGS) Geographic Names Information System, a point dataset captured specifically to digitize geographic names from the USGS Historical Topographic Map Collection (HTMC). Named landform extent is represented only by the name placement in the HTMC. Recent work has investigated CNN-based deep learning methods to capture these extents in machine-readable form. These studies first relied on physical properties (Arundel et al. 2020) and then included the HTMC as a band in RGB images in limited testing (Arundel et al. 2023). Results from the HTMC dataset surpassed those using just physical properties and using the HTMC alone performed best due to the hillshading and elevation (contour) data incorporated into the topographic maps. However, results fell short of an operational capacity to map all named landforms in the United States. Thus, our current work expands upon past research by focusing on the HTMC and physical information as inputs and the named landform label extents. Specifically, we propose to leverage pre-trained foundation models for segmentation and optical character recognition (OCR) models to jointly map landforms in the United States. Our approach aims to bridge the disparities among the independent information sources to facilitate informed decision-making. The modeling pipeline performs (1) segmentation using the physical information and (2) information extraction using OCR, in parallel. Then a computer vision approach merges the two branches into a labeled segmentation. References: Arundel, Samantha T., Wenwen Li, and Sizhe Wang. 2020. “GeoNat v1.0: A Dataset for Natural Feature Mapping with Artificial Intelligence and Supervised Learning.” Transactions in GIS 24 (3): 556–72. https://doi.org/10.1111/tgis.12633. Arundel, Samantha T, and Gaurav Sinha. 2018. “Validating GEOBIA Based Terrain Segmentation and Classification for Automated Delineation of Cognitively Salient Landforms BT - Proceedings of Workshops and Posters at the 13th International Conference on Spatial Information Theory (COSIT 2017).” In Proceedings of Workshops and Posters at the 13th International Conference on Spatial Information Theory (COSIT 2017), Lecture Notes in Geoinformation and Cartography, edited by Paolo Fogliaroni, Andrea Ballatore, and Eliseo Clementini, 9–14. Cham: Springer International Publishing. Arundel, Samantha T., Gaurav Sinha, Wenwen Li, David P. Martin, Kevin G. McKeehan, and Philip T. Thiem. 2023. “Historical Maps Inform Landform Cognition in Machine Learning.” Abstracts of the ICA 6 (August): 1–2. https://doi.org/10.5194/ica-abs-6-10-2023. Evans, Ian S. 2012. “Geomorphometry and Landform Mapping: What Is a Landform?” Geomorphology 137 (1): 94–106. https://doi.org/10.1016/j.geomorph.2010.09.029.

machine learning↗

NASA NTRSDate not supplied

GeoAI Advances in Specific Landform Mapping

machine learning↗

NASA NTRS1994

A global radiative-convective feedback

We have investigated the sensitivity of the intensity of convective activity and atmospheric radiative cooling to radiatively thick upper-tropospheric clouds using a new version of the Colorado State University General Circulation Model (CSU GCM). The model includes a bulk cloud microphysics scheme to predict the formation of cloud water, cloud ice, rain, and snow. The cloud optical properties are interactive and dependent upon the cloud water and cloud ice paths. We find that the formation of a persistent upper tropospheric cloud ice shield leads to decreased atmospheric radiative cooling and increased static stability. Convective activity is then strongly suppressed. In this way, upper-tropospheric clouds act as regulators of the global hydrologic cycle, and provide a negative feedback between atmospheric radiative cooling and convective activity.

Fowler, Laura D.↗

NASA NTRS1996

Analysis of Sensory/Active Piezoelectric Composite Structures in Thermal Environments

Although there has been extensive development of analytical methods for modeling the behavior of piezoelectric structures, only a limited amount of research has been performed concerning the implications of thermal effects on both the active and sensory response of smart structures. Thermal effects become important when the piezoelectric structure has to operate in either extremely hot or cold temperature environments. Consequently, the purpose of this paper is to extend the previously developed discrete layer formulation of Saravanos and Heyliger to account for the coupled mechanical, electrical, and thermal response in modern smart composite beams. The mechanics accounts for thermal effects which may arise in the elastic and piezoelectric media at the material level through the constitutive equations. The displacements, electric potentials, and temperatures are introduced as state variables, allowing them to be modeled as variable fields through the laminate thickness. This unified representation leads to an inherent capability to model both the active compensation of thermal distortions in smart structures and the resultant sensory voltage when thermal loads are applied. The corresponding finite element formulation is developed and numerical results demonstrate the ability to model both the active and sensory modes of composite beams with heterogeneous plies with attached piezoelectric layers under thermal loadings.

Lee, Ho-Jun↗

DOE OSTI2021

A Transient-Response methodology based on experiments and modeling for Cu-Redox Half-Cycle kinetic analysis on a Cu-SSZ-13 SCR catalyst

In this report the Standard SCR reaction catalyzed by Cu-SSZ-13 is a redox process consisting of a reduction half cycle (RHC) and an oxidation half cycle (OHC) that cycle the active Cu sites between the Cu(II) and Cu(I) states. In the current work, a transient-response methodology consisting of experimental transient response Cu-redox (TRCR) measurements and kinetic modeling was developed for detailed study of individual SCR Cu-redox half cycles. The TRCR protocol allows quantification of the reducible Cu density, Cu(II)-Cu(I) partitioning, relative native RHC and OHC rates, and limiting half cycle during SCR. The half-cycle kinetics are studied over a wide (170–450 °C) temperature, and in differential segments along the catalyst length using spatially resolved capillary inlet mass-spectrometry (SpaciMS). The protocol alone provides two independent measures indicating that OHC increases faster than RHC with temperature, and that at all but the lowest temperature SCR is RHC limited. Introducing the transient kinetic models allows half-cycle reaction pathways, orders and activation energies to be studied and determined; e.g., RHC involves surface and gas-phase NH 3 routes, and OHC with O 2 involves dimer formation. Application of the full methodology provides further confirmation and quantification of the protocol conclusions, and specifically the first measurements of RHC and OHC activation energies; specifically for parallel RHC surface and gas-phase routes, and experimentally obtained OHC activation energy vs. first-principle calculations in the literature. Beyond insights related to the degreened catalyst studied here, the methodology provides a broadly available approach for quantifying how aging processes selectively impact RHC and OHC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis

A mixed-valence oxotrimer metal–organic framework (MOF), Ni-MIL-127, with a fully coordinated nickel atom and two iron atoms in the inorganic node, generates a missing linker defect upon thermal treatment in helium (>473 K) to engender an open coordination site on nickel which catalyzes propylene oligomerization devoid of any cocatalysts or initiators. This catalyst is stable for ~20 h on stream at 500 kPa and 473 K, unprecedented for this chemistry. The number of missing linkers on synthesized and activated Ni-MIL-127 MOFs is quantified using temperature-programmed oxidation, 1 H nuclear magnetic resonance spectroscopy, and X-ray absorption spectroscopy to be ~0.7 missing linkers per nickel; thus, a majority of Ni species in the MOF framework catalyze propylene oligomerization. In situ NO titrations under reaction conditions enumerate ~62% of the nickel atoms as catalytically relevant to validate the defect density upon thermal treatment. Propylene oligomerization rates on Ni-MIL-127 measured at steady state have activation energies of 55–67 kJ mol –1 from 448 to 493 K and are first-order in propylene pressures from 5 to 550 kPa. Density functional theory calculations on cluster models of Ni-MIL-127 are employed to validate the plausibility of the missing linker defect and the Cossee–Arlman mechanism for propylene oligomerization through comparisons between apparent activation energies from steady-state kinetics and computation. Here this study illustrates how MOF precatalysts engender defective Ni species which exhibit reactivity and stability characteristics that are distinct and can be engineered to improve catalytic activity for olefin oligomerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

The Role of Hydrophobic Nodes in the Dynamics of Class A β-Lactamases

Class A β-lactamases are known for being able to rapidly gain broad spectrum catalytic efficiency against most β-lactamase inhibitor combinations as a result of elusively minor point mutations. The evolution in class A β-lactamases occurs through optimisation of their dynamic phenotypes at different timescales. At long-timescales, certain conformations are more catalytically permissive than others while at the short timescales, fine-grained optimisation of free energy barriers can improve efficiency in ligand processing by the active site. Free energy barriers, which define all coordinated movements, depend on the flexibility of the secondary structural elements. The most highly conserved residues in class A β-lactamases are hydrophobic nodes that stabilize the core. To assess how the stable hydrophobic core is linked to the structural dynamics of the active site, we carried out adaptively sampled molecular dynamics (MD) simulations in four representative class A β-lactamases (KPC-2, SME-1, TEM-1, and SHV-1). Using Markov State Models (MSM) and unsupervised deep learning, we show that the dynamics of the hydrophobic nodes is used as a metastable relay of kinetic information within the core and is coupled with the catalytically permissive conformation of the active site environment. Finally, our results collectively demonstrate that the class A enzymes described here, share several important dynamic similarities and the hydrophobic nodes comprise of an informative set of dynamic variables in representative class A β-lactamases.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2018

The SMAP Level-4 ECO Product - Phase 1: Improving Vegetation Simulations Through Observation-Driven Parameter Estimation

Simulations of hydrological fields as well as water, energy and carbon fluxes from the land surface to the atmosphere are crucial for a wide range of applications, including agricultural advisories, forecasts of (short-term) atmospheric behavior and seasonal weather predictions including forecasts of extreme events, such as heatwaves or droughts. The NASA Soil Moisture Active Passive (SMAP) mission Level-4 (L4) Eco-Hydrology (ECO) project aims to improve modeled estimates of the terrestrial water, energy and carbon fluxes and states by developing a fully-coupled hydrology-vegetation data assimilation (DA) algorithm. The DA system is developed for the NASA Goddard Earth Observing System version 5 (GEOS-5) Catchment-CN land surface model, which combines land hydrology components of the GEOS-5 Catchment model with dynamic vegetation components of the Community Land Model version 4. Catchment-CN fully couples the terrestrial water, energy and carbon cycles, allowing feedbacks from the land hydrology to the biosphere and vice versa. For SMAP L4 ECO a calibration of the Catchment-CN vegetation parameterization against observations of the fraction of absorbed photosynthetically active radiation (FPAR) from the Moderate Resolution Imaging Spectroradiometer (MODIS) is implemented to improve the model's standalone skill. Next, the DA algorithm used to produce the SMAP L4 soil moisture product is adapted to Catchment-CN to assimilate SMAP brightness temperatures and inform the model's land hydrology component. The DA system is further extended to assimilate MODIS FPAR observations in order to constrain the model's dynamic vegetation component. In this presentation, we demonstrate that the Catchment-CN parameter calibration leads to more realistic vegetation simulations and reduces the root mean squared error between modeled and observed vegetation states across the model's various plant functional types. We also show that the assimilation of SMAP observations is able to improve the average correlation, bias and unbiased RMSE between the modeled surface and root zone soil moisture estimates, and ground observations from the SMAP core validation sites.

Kolassa, J.↗

DOE OSTI2020

Better understanding and prediction of antiviral peptides through primary and secondary structure feature importance

The emergence of viral epidemics throughout the world is of concern due to the scarcity of available effective antiviral therapeutics. The discovery of new antiviral therapies is imperative to address this challenge, and antiviral peptides (AVPs) represent a valuable resource for the development of novel therapies to combat viral infection. We present a new machine learning model to distinguish AVPs from non-AVPs using the most informative features derived from the physicochemical and structural properties of their amino acid sequences. To focus on those features that are most likely to contribute to antiviral performance, we filter potential features based on their importance for classification. These feature selection analyses suggest that secondary structure is the most important peptide sequence feature for predicting AVPs. Our Feature-Informed Reduced Machine Learning for Antiviral Peptide Prediction (FIRM-AVP) approach achieves a higher accuracy than either the model with all features or current state-of-the-art single classifiers. Understanding the features that are associated with AVP activity is a core need to identify and design new AVPs in novel systems. The FIRM-AVP code and standalone software package are available at https://github.com/pmartR/FIRM-AVP with an accompanying web application at https://msc-viz.emsl.pnnl.gov/AVPR.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2011

Space-Based Sensorweb Monitoring of Wildfires in Thailand

We describe efforts to apply sensorweb technologies to the monitoring of forest fires in Thailand. In this approach, satellite data and ground reports are assimilated to assess the current state of the forest system in terms of forest fire risk, active fires, and likely progression of fires and smoke plumes. This current and projected assessment can then be used to actively direct sensors and assets to best acquire further information. This process operates continually with new data updating models of fire activity leading to further sensing and updating of models. As the fire activity is tracked, products such as active fire maps, burn scar severity maps, and alerts are automatically delivered to relevant parties.We describe the current state of the Thailand Fire Sensorweb which utilizes the MODIS-based FIRMS system to track active fires and trigger Earth Observing One / Advanced Land Imager to acquire imagery and produce active fire maps, burn scar severity maps, and alerts. We describe ongoing work to integrate additional sensor sources and generate additional products.

sensorweb↗

DOE OSTI2024

Physics informed neural network can retrieve rate and state friction parameters from acoustic monitoring of laboratory stick-slip experiments

Various machine learning (ML) and deep learning (DL) techniques have been recently applied to the forecasting of laboratory earthquakes from friction experiments. The magnitude and timing of shear failures in stick-slip cycles are predicted using features extracted from the recorded ultrasonic or acoustic emission (AE) signals. In addition, the Rate and State Friction (RSF) constitutive laws are extensively used to model the frictional behavior of faults. In this work, we use data from shear experiments coupled with passive acoustic (variance, kurtosis, and AE rate) interleaved with active source ultrasonic monitoring (transmitted wave amplitude) to develop physics-informed neural network (PINN) models incorporating the RSF law and AE rate generation equation with wave amplitude serving as a proxy for friction state variable. This PINN framework allows learning RSF parameters from stick-slip experiments rather than measuring them through a series of velocity step experiments. We observe that when the stick-slip cycles are irregular, the PINN models outperform the data-driven DL models. Transfer learning (TL) PINN models are also developed by pre-training on data collected at one normal stress level followed by forecasting shear failures and retrieving RSF parameters at other stress levels (i.e., with different recurrence intervals) after retraining on a limited amount of new data. Our findings suggest that TL models perform better compared to standalone models. Both standalone and TL PINN-estimated RSF parameters and their ground truth values show excellent agreements thus demonstrating that RSF parameters can be retrieved from laboratory stick-slip experiments using the corresponding acoustic data and that the transmitted wave amplitude provides a good representation of the evolving frictional state during stick-slips.

58 GEOSCIENCES↗

DOE OSTI2025

Delving into the depths of NGC 3783 with XRISM

We present our study of the X-Ray Imaging and Spectroscopy Mission (XRISM) observation of the Seyfert-1 galaxy NGC 3783. XRISM’s Resolve microcalorimeter has enabled, for the first time, a detailed characterization of the highly ionized outflows in this active galactic nucleus. Our analysis constrains their outflow and turbulent velocities, along with their ionization parameter (ξ) and column density (N H ). The high-resolution Resolve spectrum reveals a distinct series of Fe absorption lines between 6.4 and 7.8 keV, ranging from Fe XVIII to Fe XXVI. At lower energies (1.8−3.3 keV), absorption features from Si, S, and Ar are also detected. Our spectroscopy and photoionization modeling of the time-averaged Resolve spectrum uncovers six outflow components, five of which exhibit relatively narrow absorption lines with outflow velocities ranging from 560 to 1170 km s −1 . In addition, a broad absorption feature is detected, which is consistent with Fe XXVI outflowing at 14 300 km s −1 (0.05 c). The kinetic luminosity of this component is 0.8−3% of the bolometric luminosity. Our analysis of the Resolve spectrum shows that more highly ionized absorption lines are intrinsically broader than those of lower-ionization species, indicating that the turbulent velocity of the six outflow components (ranging from 0 to 3500 km s −1 ) increases with ξ. Furthermore, we find that the column density (N H ) of the outflows generally declines with the ionization parameter up to log ξ = 3.2 but rises beyond this point, suggesting a complex ionization structure. The absorption profile of the Fe XXV resonance line is intriguingly similar to UV absorption lines (Lyα and C IV) observed by the Hubble Space Telescope, from which we infer that the outflows are clumpy in nature. Our XRISM/Resolve results from lower- and higher-ionization regimes support a “hybrid wind” scenario in which the observed outflows have multiple origins and driving mechanisms. We explore various interpretations of our findings within active galactic nucleus wind models.

X-rays: galaxies↗