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NASA NTRS2007

SOHO-Ulysses Coordinated Studies During the Two Extended Quadratures and the Alignment of 2007-2008

During SOHO-Sun-Ulysses quadratures the geometry of the configuration makes it possible to sample "in situ" the plasma parcels that are remotely observed in the corona. Although the quadrature position occurs at a well defined instant in time, we typically take data while Ulysses is within +/- 5 degrees of the limb, with the understanding that plasma sampled by Ulysses over this time interval can all be traced to its source in the corona. The relative positions of SOHO and Ulysses in winter 2007 (19 Dec 2006-28 May 2007) are unusual: the SOHO-Sun-Ulysses included angle is always between 85 and 95 degrees - the quadrature lasts for 5 months! This provides an opportunity for extended observations of specific observing objectives. In addition, in summer 2007, Ulysses (at 1.34 AU) is in near-radial alignment with Earth/ACE/Wind and SOHO, allowing us to analyze radial gradients and propagation in the solar wind and inner heliosphere. Our own quadrature campaigns rely heavily on LASCO and UVCS coronal observations: LASCO giving the overall context above 2 solar radii while the UVCS spectrograph acquired data from - 1.5 to, typically, 4-5 solar radii. In the past, coronal parameters have been derived from data acquired by these two experiments and compared with "in situ" data of Ulysses' SWOOPS and SWICS. Data from other experiments like EIT, CDS, SUMER, Sac Peak Fe XIV maps, magnetic field maps from the Wilcox solar magnetograph, MLSO, from MDI, and from the Ulysses magnetograph experiment have been, and will be, used to complement LASCO/UVCS/SWOOPS and SWICS data. We anticipate that observations by ACE/WIND/STEREO/Hinode and other missions will be relevant as well. During the IHY campaigns, Ulysses will be 52-80 degrees south in winter 2007, near sunspot minimum. Hence, our own scientific objective will be to sample high speed wind or regions of transition between slow and fast wind. This might be a very interesting situation - not met in previous quadratures - allowing us to study the variation of element abundances across streamer borders in the corona and,correspondingly, "in situ". Also, observing plasma over prolonged time intervals and at different latitudes, we may examine the latitude variation of the fractionation effect (e.g. Yon Steiger, 2002) and its dependence on time (e.g. Woo, 2004). For instance, if the FIP bias is dictated by the duration of plasma confinement in solar loops, its value in streamers should depend on the streamer age. Analogous variations should be found in the abundances of "in situ" plasma released by the streamer. All Ulysses and SOHO data is in the public domain and accessible so different objectives could be addressed by others. The winter 2008 quadrature will be well into the next sunspot cycle and there might be significant high mid-latitude activity. Ulysses will be up to 80 degrees in the northern hemisphere at this time and able to detect the resulting ICMEs and ejecta, allowing us to study the physical parameters of the propagating CME bubble/core/front, and/or to study the coronal and "in situ" characteristics of the current sheet associated with the event (e.g. Bemporad et al. 2005), so far still vaguely defined.

Suess, S. T.↗

NASA NTRS2020

EARLINET evaluation of the CATS Level 2 aerosol backscatter coefficient product

We present the evaluation activity of the European Aerosol Research Lidar Network (EARLINET) for the quantitative assessment of the Level 2 aerosol backscatter coefficient product derived by the Cloud-Aerosol Transport System (CATS) aboard the International Space Station (ISS; Rodier et al., 2015). The study employs correlative CATS and EARLINET backscatter measurements within a 50 km distance between the ground station and the ISS overpass and as close in time as possible, typically with the starting time or stopping time of the EARLINET performed measurement time window within 90 min of the ISS overpass, for the period from February 2015 to September 2016. The results demonstrate the good agreement of the CATS Level 2 backscatter coefficient and EARLINET. Three ISS overpasses close to the EARLINET stations of Leipzig, Germany; Évora, Portugal; and Dushanbe, Tajikistan, are analyzed here to demonstrate the performance of the CATS lidar system under different conditions. The results show that under cloud-free, relative homogeneous aerosol conditions, CATS is in good agreement with EARLINET, independent of daytime and nighttime conditions. CATS low negative biases are observed, partially attributed to the deficiency of lidar systems to detect tenuous aerosol layers of backscatter signal below the minimum detection thresholds; these are biases which may lead to systematic deviations and slight underestimations of the total aerosol optical depth (AOD) in climate studies. In addition, CATS misclassification of aerosol layers as clouds, and vice versa, in cases of coexistent and/or adjacent aerosol and cloud features, occasionally leads to non-representative, unrealistic, and cloud-contaminated aerosol profiles. Regarding solar illumination conditions, low negative biases in CATS backscatter coefficient profiles, of the order of 6.1 %, indicate the good nighttime performance of CATS. During daytime, a reduced signal-to-noise ratio by solar background illumination prevents retrievals of weakly scattering atmospheric layers that would otherwise be detectable during nighttime, leading to higher negative biases, of the order of 22.3 %.

Emmanouil Proestakis↗

NASA NTRSDate not supplied

Enabling Mission Flexibility to Battery Driven Deep Space Endeavors With Generalized Battery-Health-Monitoring Using Physics-Based and Data-Driven Reduced-Order Models

The needs and requirements for an electrochemical energy storage for deep space exploration is well explored. It is often understood that different mission sites and environmental conditions require different battery chemistries or technologies. Additionally, various engineering solutions are deployed to overcome specific chemical challenges. One often overlooked need is the “health” monitoring of an electrochemical storage system. The term generalized health monitoring, as envisioned in this work, refers to the monitoring of various aspects such as electrode health, electrolyte health, reaction pathway health, cooling system health, sensor health, and BMS health [1]. Generalized health monitoring allows mission leads, engineers, and scientists to incorporate flexibility in mission designs, make on-the-fly mission changes, and extend the duration of science missions. Moreover, it enables automation and data-driven decision-making without compromising safety and performance. Recently, our group developed a hierarchy of thermal reduced-order models (TROM) by combining a physics-based modeling approach and data-driven model reduction techniques applied to flight data [2]. The resulting TROMs were found to be not only accurate but also identifiable from the flight data. Consequently, the coefficient of variance of the model parameters is small over the course of hundreds of flights, allowing for monitoring the parameter evolution trajectories as the battery ages and degrades. These parameters constitute the metrics of the generalized health of a battery. Monitoring their evolution allows such models to be used for anomaly detection and prognostics, improving early detection of abnormal behavior and thus enabling timely maintenance, longer battery life, and enhanced battery safety. For this presentation, the practicality of the thermal model will be validated on a pack of 14cells under various topology configurations such as 1S14P, 2P7S, 7S2P, and 1P14S. It is well known that manufacturing and non-uniform aging lead to variability in the performance of a cell, which is exacerbated by cell balancing during active load. Additionally, in extreme scenarios, the paramount objective is to complete the mission, regardless of the stresses on the battery. Topology-induced balancing issues further stress the battery. The goal of this study is to determine if the noise (identifiability) in the reduced-order thermal model parameters is sensitive to topology, cell spacing, cooling strategy, and manufacturing or age variability. The variability in cells is considered by assuming a multimodal distribution for microscopic parameters of a cell (such as porosity, tortuosity, reaction kinetics, volumetric thermal conductivity, and volumetric heat capacity). The compounded effect of manufacturing variability, topological selection, cooling strategies, and cell balancing ages each cell in a battery differently. The study aims to clarify whether the challenge in extracting maximum information depends on the minimum number of sensors or models used for data extraction.

Automation↗

NASA NTRS2004

Pulsed Lidar Performance/Technical Maturity Assessment

This report describes the results of investigations performed by the Georgia Tech Research Institute (GTRI) and the National Center for Atmospheric Research (NCAR) under a task entitled 'Pulsed Lidar Performance/Technical Maturity Assessment' funded by the Crew Systems Branch of the Airborne Systems Competency at the NASA Langley Research Center. The investigations included two tasks, 1.1(a) and 1.1(b). The Tasks discussed in this report are in support of the NASA Virtual Airspace Modeling and Simulation (VAMS) program and are designed to evaluate a pulsed lidar that will be required for active wake vortex avoidance solutions. The Coherent Technologies, Inc. (CTI) WindTracer LIDAR is an eye-safe, 2-micron, coherent, pulsed Doppler lidar with wake tracking capability. The actual performance of the WindTracer system was to be quantified. In addition, the sensor performance has been assessed and modeled, and the models have been included in simulation efforts. The WindTracer LIDAR was purchased by the Federal Aviation Administration (FAA) for use in near-term field data collection efforts as part of a joint NASA/FAA wake vortex research program. In the joint research program, a minimum common wake and weather data collection platform will be defined. NASA Langley will use the field data to support wake model development and operational concept investigation in support of the VAMS project, where the ultimate goal is to improve airport capacity and safety. Task 1.1(a), performed by NCAR in Boulder, Colorado to analyze the lidar system to determine its performance and capabilities based on results from simulated lidar data with analytic wake vortex models provided by NASA, which were then compared to the vendor's claims for the operational specifications of the lidar. Task 1.1(a) is described in Section 3, including the vortex model, lidar parameters and simulations, and results for both detection and tracking of wake vortices generated by Boeing 737s and 747s. Task 1.1(b) was performed by GTRI in Atlanta, Georgia and is described in Section 4. Task 1.1(b) includes a description of the St. Louis Airport (STL) field test being conducted by the Volpe National Transportation Systems Center, and it also addresses the development of a test plan to validate simulation studies conducted as part of Task 1.1(a). Section 4.2 provides a description of the Volpe STL field tests, and Section 4.3 describes 3 possible ways to validate the WindTracer lidar simulations performed in Task 1.1(a).

Gimmestad, Gary G.↗

NASA NTRS2011

Fermi/GBM Observations of SGRJ0501 + 4516 Bursts

We present our temporal and spectral analyses of 29 bursts from SGRJ0501+4516, detected with the Gamma-ray Burst Monitor onboard the Fermi Gamma-ray Space Telescope during the 13 days of the source activation in 2008 (August 22 to September 3). We find that the T(sub 90) durations of the bursts can be fit with a log-normal distribution with a mean value of approx. 123 ms. We also estimate for the first time event durations of Soft Gamma Repeater (SGR) bursts in photon space (i.e., using their deconvolved spectra) and find that these are very similar to the T(sub 90)s estimated in count space (following a log-normal distribution with a mean value of approx. 124 ms). We fit the time-integrated spectra for each burst and the time-resolved spectra of the five brightest bursts with several models. We find that a single power law with an exponential cutoff model fits all 29 bursts well, while 18 of the events can also be fit with two black body functions. We expand on the physical interpretation of these two models and we compare their parameters and discuss their evolution. We show that the time-integrated and time-resolved spectra reveal that E(sub peak) decreases with energy flux (and fluence) to a minimum of approx. 30 keV at F = 8.7 x 10(exp -6)erg/sq cm/s, increasing steadily afterwards. Two more sources exhibit a similar trend: SGRs J1550 - 5418 and 1806 - 20. The isotropic luminosity, L(sub iso), corresponding to these flux values is roughly similar for all sources (0.4 - l.5 x 10(exp 40) erg/s.

Lin, Lin↗

NASA NTRS2012

Chandra Observations of Dying Radio Sources in Galaxy Clusters

Context. The dying radio sources represent a very interesting and largely unexplored stage of the active galactic nucleus (AGN) evolution. They are considered to be very rare, and almost all of the few known ones were found in galaxy clusters. However, considering the small number detected so far, it has not been possible to draw any firm conclusions about their X-ray environment. Aims. We present X-ray observations performed with the Chandra satellite of the three galaxy clusters Abell 2276, ZwCl 1829.3+6912, and RX J1852.1+5711, which harbor at their center a dying radio source with an ultra-steep spectrum that we recently discovered. Methods. We analyzed the physical properties of the X-ray emitting gas surrounding these elusive radio sources. We determined the global X-ray properties of the clusters, derived the azimuthally averaged profiles of metal abundance, gas temperature, density, and pressure. Furthermore, we estimated the total mass profiles. Results. The large-scale X-ray emission is regular and spherical, suggesting a relaxed state for these systems. Indeed, we found that the three clusters are also characterized by significant enhancements in the metal abundance and declining temperature profiles toward the central region. For all these reasons, we classified RX J1852.1+5711, Abell 2276, and ZwCl 1829.3+6912 as cool-core galaxy clusters. Conclusions. We calculated the non-thermal pressure of the radio lobes assuming that the radio sources are in the minimum energy condition. For all dying sources we found that this is on average about one to two orders of magnitude lower than that of the external gas, as found for many other radio sources at the center of galaxy groups and clusters. We found marginal evidence for the presence of X-ray surface brightness depressions coincident with the fossil radio lobes of the dying sources in A2276 and ZwCl 1829.3+691. We estimated the outburst age and energy output for these two dying sources. The energy power from the AGN outburst is significantly higher than the X-ray luminosity in both clusters. Indeed, it is sufficient that a small fraction of this power is dissipated in the intra-cluster medium to reheat the cool cores.

Murgia, M.↗

NASA NTRS1999

Physical and Chemical Characterization of Particles in the Upper Troposphere and Lower Stratosphere: Microanalysis of Aerosol Impactor Samples

Herein is reported activities to support the characterization of the aerosol in the upper troposphere (UT) and lower stratosphere (LS) collected during the Airborne Southern Hemisphere Ozone Experiment/Measurements for Assessing the Effects of Stratospheric Aircraft (ASHOE/MAESA) missions in 1994. Through a companion proposal, another group was to measure the size distribution of aerosols in the 0.008 to 2 micrometer diameter range and to collect for us impactor samples of particles larger than about 0.02 gm. In the first year, we conducted laboratory studies related to particulate deposition patterns on our collection substrates, and have performed the analysis of many ASHOE/MAESA aerosol samples from 1994 using analytical electron microscopy (AEM). We have been building an "aerosol climatology" with these data that documents the types and relative abundances of particles observed at different latitudes and altitudes. The second year (and non-funded extension periods) saw continued analyses of impactor aerosol samples, including more ASHOE/MAESA samples, some northern hemisphere samples from the NASA Stratospheric Photochemistry Aerosols and Dynamics Expedition (SPADE) program for comparison, and a few aerosol samples from the NASA Stratospheric TRacers of Atmospheric Transport (STRAT) program. A high-resolution field emission microscope was used for the analysis and re-analysis of a number of samples to determine if this instrument was superior in performance to our conventional electron microscope. In addition, some basic laboratory studies were conducted to determine the minimum detectable and analyzable particle size for different types of aerosols. In all, 61 aerosol samples were analyzed, with a total of over 30,000 individual particle analyses. In all analyzed samples, sulfate particles comprised the major aerosol number fraction. It must be stressed that particles composed of more than one species, for example sulfate and organic carbon, were classified according to the major fraction. Thus, many of the particles classified as sulfate may have contained significant mass fractions of carbonaceous or other material. These particles for the most part did not show two physical phases, however. Nonsulfate particles were classified according to the physical and chemical characteristics of each particle, and were grouped into the major nonsulfate particle classes, including C-rich, crustal, metallic, and salts. Our UT and LS sample analyses indicate a maximum for crustal and C-rich particle abundance in the Northern Hemisphere upper troposphere, and a salt particle maximum in the Southern Hemisphere upper troposphere. Metallic particles are clearly more prevalent in the troposphere than in the stratosphere, but interhemispheric differences appear small.

Sheridan, Patrick J.↗

NASA NTRS1998

Analysis of Ice Nucleating Aerosol Measurements during SUCCESS: April, May 1996

This section describes our research activities during year three of this effort. In the second year, preliminary archive data sets were submitted to the SUCCESS archive. After additional analyses, final versions were prepared and submitted. These are included on the SUCCESS CD-ROM data editions that were recently released by NASA Ames. Over the range of temperature and supersaturation conditions of our measurements (15 to -40 C, and from ice saturation to approximately 15% water supersaturation), IN concentrations ranged from less than 0.1 to approximately 500 per liter, being generally greater at colder temperatures and higher supersaturations. To estimate the potential of aircraft exhaust as a source of IN, we examined data from six days of the field project when the DC-8 was following closely behind other humidity conditions of our measurements. In April 1997, a microphysical workshop was convened at NCAR to select cases for in depth analyses and to address questions about the consistency of cloud ice crystal measurements (size distributions and mass concentrations) and aerosol size distributions. We attended this meeting and contributed to the discussions. A particular concern was identified in the CN measurements. On the DC-8, CN measurements were obtained by four different investigator groups, using commercially available instrumentation. The DC-8 SUCCESS CN data showed long periods where the measurements were in substantial agreement, but there were also periods with large discrepancies. Several possible factors were identified that could help explain these discrepancies, including minimum detectable particle size, response at reduced pressures, and location of sample inlet on the aircraft.

Rogers, D. C.↗

NASA NTRSDate not supplied

UAS Pilot Performance Comparisons with Different Low Size, Weight and Power Sensor Ranges

The present study evaluated the performance of UAS pilots under four simulated low size, weight, and power (SwaP) sensor ranges: 1.5nmi, 2.0nmi, 2.5nmi, and 3.0nmi. Nine active-duty UAS pilots responded to scripted DAA conflicts against non-cooperative intruders while flying a simulated RQ-7 Shadow at varied speeds along a pre-filed flight path in Class E airspace. Findings revealed a linear effect of sensor range on alerting time and separation performance, with nearly every DAA well clear (DWC) violation and all Near Mid-Air Collision (NMAC) events occurring below 2.5nmi. Response time differences at these reduced ranges were negligible due to the high frequency of warning-level alerts that require an immediate response. Since caution alert duration was truncated to some degree by each tested declaration range, pilots were often unable to coordinate their avoidance maneuvers with ATC prior to their uploads. Nonetheless, the 2.5nmi range allowed minimum alerting times that were sufficient for acceptable pilot performance. These findings will inform DAA system requirements for UAS with alternative surveillance equipment and aircraft performance capabilities. Implications on DAA display and sensor requirements are discussed.

unmanned aircraft systems↗

NASA NTRS2020

UAS Pilot Performance Comparisons with Different Low Size, Weight and Power Sensor Ranges

unmanned aircraft systems↗

NASA NTRSDate not supplied

An Examination of Two Non-Cooperative Detect and Avoid Well Clear Definitions

NASA’s Unmanned Aircraft Systems Integration into the National Airspace System (UAS in the NAS) project examines the technical barriers associated with the operation of UAS in civil airspace. The present study explored the differential effects of two candidate non-cooperative Detect-and-Avoid Well Clear (DWC)definitions on pilot and system performance in a human-in-the-loop simulation. Active-duty UAS pilots were recruited to maintain DWC against representative Class 4 encounter types with a low size, weight, and power (SWaP) radar declaration range of 3.5 nautical miles (nmi). Objective performance indicated that pilots could consistently maintain DWC against non-cooperative intruders with either DWC candidate, with negligible differences in response times and separation performance against caution and warning-level threats. While losses of DWC were avoided at rates comparable to Phase 1 findings, pilots uploaded their responses to caution-level alerts over 5 seconds faster in the current setup relative to Phase 1. Encounters with faster closure rates were susceptible to shortened caution-level alert durations, especially when employing the DWC criterion with the additional ‘Tau’ (temporal) component. Consequently, caution-level threats frequently elevated to warning-level status (nearly twice as often with theTau candidate). The variable caution alert durations appeared to impact pilots’ coordination with air traffic control (ATC), as ATC approval rates were lower with the ‘Tau’and ‘Disc’ candidates relative to Phase 1 research. Ultimately, the increased alerting time enabled by the Disc candidate deemed it more suitable for any reductions to the assumed radar declaration range requirement, which was re-evaluated in a follow-on study. Findings from this study will inform Phase 2 Minimum Operational Performance Standards (MOPS)development for UAS with alternative surveillance equipment and performance capabilities.

Kevin J Monk↗

NASA NTRSDate not supplied

UAS Pilot Performance Comparisons with Different Low Size, Weight and Power Sensor Ranges

The present study evaluated the performance of UAS pilots under four simulated low size, weight, and power (SwaP) sensor ranges: 1.5nmi, 2.0nmi, 2.5nmi, and 3.0nmi. Nine active-duty UAS pilots responded to scripted DAA conflicts against non-cooperative intruders while flying a simulated RQ-7 Shadow at varied speeds along a pre-filed flight path in Class E airspace. Findings revealed a linear effect of sensor range on alerting time and separation performance, with nearly every DAA well clear (DWC) violation and all Near Mid-Air Collision (NMAC) events occurring below 2.5nmi. Response time differences at these reduced ranges were negligible due to the high frequency of warning-level alerts that require an immediate response. Since caution alert duration was truncated to some degree by each tested declaration range, pilots were often unable to coordinate their avoidance maneuvers with ATC prior to their uploads. Nonetheless, the 2.5nmi range allowed minimum alerting times that were sufficient for acceptable pilot performance. The study findings will inform DAA system requirements for UAS with alternative surveillance equipment and aircraft performance capabilities. Implications on DAA display and sensor requirements are discussed.

unmanned aircraft systems↗

NASA NTRS2013

The Komplast Experiment: Space Environmental Effects after 12 Years in LEO (and Counting)

The Komplast materials experiment was designed by the Khrunichev State Research and Production Space Center, together with other Russian scientific institutes, and has been carried out by Mission Control Moscow since 18. Komplast panels fitted with material samples and sensors were located on the International Space Station (ISS) Functional Cargo Block (FGB) module exterior surface. Within the framework of this experiment, the purpose was to study the effect of the low earth orbit (LEO) environment on exposed samples of various materials. The panels were sent into orbit with the FGB when it launched on November 20, 1998. Panels #2 and #10 were retrieved during Russian extravehicular activity in February 2011 and sealed within cases to temporarily protect the samples from exposure to air until they could be studied on the ground. Panel #2 contained an experiment to detect micrometeoroid and orbital debris (MMOD) impacts, radiation and UV sensors, several pieces of electrical cable, and samples made from elastomeric and fluoroplastic materials. Panel #10 contained a temperature sensor, and both carbon composite and adhesive-bonded samples. A figure shows the location of panels #2 and #10 on the FGB module aft endcone. The panels were subsequently returned to Earth by Space Shuttle Discovery on the STS-133/ULF-5 mission after 12 years of LEO exposure and opened in an argon chamber at the Institute of Nuclear Physics at Moscow State University in July 2011. Based on the results of analyzing the readings from sensors located on Komplast panels and in studying material samples from the panels, the comprehensive effect of spaceflight factors on the FGB (at the locations of Panels #2 and #10) was evaluated. Total solar exposure was determined to be 960 +/- 200 kJ/square cm or 21,000 equivalent solar hours. Because of location of these two panels and the ISS flight attitude, atomic oxygen (AO) fluence was relatively low for such a long duration exposure, approximately 1.5x10 (exp 21) O atoms/sq. cm. Most of the AO fluence occurred during the early phase of ISS assembly. Temperatures ranged from a maximum of 107 C to a minimum of -80 C. The MMOD environment was determined, as is shown. Interestingly, the distribution of craters and low-velocity impact particles observed in the 5-50 micron size range was approx 2-3 orders of magnitude higher than that predicted by the ORDEM2000 model of natural and artificial origin microparticles in the ISS orbit. Contamination observations were also made, through the evaluation of optical properties on thermal control coatings and by the examination of visible deposits located near several samples on the panels, primarily from elastomeric samples. These elastomer samples were extensively investigated for their physical property changes and sealing capability. In addition, 16 samples of adhesive-bonded joints using three types of epoxy adhesive were evaluated studying fracture toughness, failure surface, and adhesive volume properties. Both rubber and adhesive-bonded specimens also underwent additional (post-flight) ground-based exposures to simulate a total 30 years in LEO prior to their evaluation. Overall, results indicate that space environmental effects will not adversely impact the service life of the FGB through 2028. Our investigation is complete and a summary of the results obtained from this uniquely long-duration exposure experiment will be presented.

Shaevich, S. K.↗

DOE OSTI2024

A minimal complex of KHNYN and zinc-finger antiviral protein binds and degrades single-stranded RNA

Detecting viral infection is a key role of the innate immune system. The genomes of some RNA viruses have a high CpG dinucleotide content relative to most vertebrate cell RNAs, making CpGs a molecular marker of infection. The human zinc-finger antiviral protein (ZAP) recognizes CpG, mediates clearance of the foreign CpG-rich RNA, and causes attenuation of CpG-rich RNA viruses. While ZAP binds RNA, it lacks enzymatic activity that might be responsible for RNA degradation and thus requires interacting cofactors for its function. One of these cofactors, KHNYN, has a predicted nuclease domain. Using biochemical approaches, we found that the KHNYN NYN domain is a single-stranded RNA ribonuclease that does not have sequence specificity and digests RNA with or without CpG dinucleotides equivalently in vitro. We show that unlike most KH domains, the KHNYN KH domain does not bind RNA. Indeed, a crystal structure of the KH region revealed a double-KH domain with a negatively charged surface that accounts for the lack of RNA binding. Rather, the KHNYN C-terminal domain (CTD) interacts with the ZAP RNA-binding domain (RBD) to provide target RNA specificity. We define a minimal complex composed of the ZAP RBD and the KHNYN NYN-CTD and use a fluorescence polarization assay to propose a model for how this complex interacts with a CpG dinucleotide-containing RNA. In the context of the cell, this module would represent the minimum ZAP and KHNYN domains required for CpG-recognition and ribonuclease activity essential for attenuation of viruses with clusters of CpG dinucleotides.

Yeoh, Zoe C. (ORCID:0000000226949068)↗

DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

NASA NTRS2004

New Material for Surface-Enhanced Raman Spectroscopy

A chemical method of synthesis and application of coating materials that are especially suitable for surface-enhanced Raman spectroscopy (SERS) has been developed. The purpose of this development is to facilitate the utilization of the inherently high sensitivity of SERS to detect chemicals of interest (analytes) in trace amounts, without need for lengthy sample preparation. Up to now, the use of SERS has not become routine because the methods available have not been able to reproduce sampling conditions and provide quantitative measurements. In contrast, the coating materials of the present method enable analysis with minimum preparation of samples, and SERS measurements made using these materials are reproducible and reversible. Moreover, unlike in methods investigated in prior efforts to implement SERS, sampling is not restricted to such specific environments as electrolytes or specific solvents. The coating materials of this method are porous glasses, formed in sol-gel processes, that contain small particles of gold or silver metal. Materials of this type can be applied to the sample-contact surfaces of a variety of sampling and sensing devices, including glass slides, glass vials, fiber-optic probes, and glass tubes. Glass vials with their insides coated according to this method are particularly convenient for SERS to detect trace chemicals in solutions: One simply puts a sample solution containing the analyte(s) into a vial, then puts the vial into a Raman spectrometer for analysis. The chemical ingredients and the physical conditions of the sol-gel process have been selected so that the porous glass formed incorporates particles of the desired metal with size(s) to match the wavelength(s) of the SERS excitation laser in order to optimize the generation of surface plasmons. The ingredients and processing conditions have further been chosen to tailor the porosity and polarity of the glass to optimize the sample flow and the interaction between the analyte(s) and the plasmon field that generates Raman photons. The porous silica network of a sol-gel glass creates a unique environment for stabilizing SERS-active metal particles. Relative to other material structures that could be considered for SERS, the porous silica network offers higher specific surface area and thus greater interaction between analyte molecules and metal particles. Efforts to perform SERS measurements with the help of sampling devices coated by this method have been successful. In tests, numerous organic and inorganic chemicals were analyzed in several solvents, including water. The results of the tests indicate that the SERS measurements were reproducible within 10 percent and linear over five orders of magnitude. One measure of the limits of detectability of chemicals in these tests was found to be a concentration of 300 parts per billion. Further development may eventually make it possible to realize the full potential sensitivity of SERS for detecting some analytes in quantities as small as a single molecule.

Farquharson, Stuart↗

NASA NTRS2013

Characterizing Uranus with an Ice giant Planetary Origins Probe (Ice-POP)

We now know from studies of planetary transits and microlensing that Neptune-mass planets are ubitquitous and may be the most common class of planets in the Galaxy. As such it is crucial that we understand the formation and evolution of the ice giant planets in our own solar system so that we can better understand planet formation throughout the galaxy. An entry probe mission to Uranus would help accomplish this goal. In fact the Planetary Decadal Survey recommended a Uranus orbiter with entry probe but did not explore in detail the specifications for the entry probe. NASA Ames is currently studying thermal protection system requirements for such a mission and this has led to questions regarding the minimum interesting science payload of such an entry probe. The single most important in-situ measurement for an ice giant entry probe is a measurement of atmospheric composition. For Uranus this would specifically include the methane and noble gas abundances. An in situ measurement of the methane abundance, from below the methane cloud, would constrain the atmospheric carbon abundance, which is believed to be roughly 30 to 50 times solar. There are hints from the transiting planets that extrasolar ice giants show comparable or even greater enhancements of heavy elements compared to their primary stars. However the origin of this carbon enhancement is controversial. Is Uranus a "failed core" of a larger gas giant or was the atmosphere enhanced by accretion of icy planetesimals' Constraining atmospheric abundances of C and perhaps S or even N from below 5 bars would provide badly needed data to address such issues. A measurement of the N abundance would provide clues on the origin of the planetesimals that formed Uranus. Low N-abundance indicates planetesimals from 'warmer' regions where N was mainly in form of NH3, whereas a strong enrichment could indicate planetesimals / cometary material from the colder outer regions of the nebula. Furthermore CO and HCN have been detected in Neptune but not in Uranus. A measurement of the abundance of either would constrain the source mechanisms for these molecules (exogenic or internal). A major surprise from the Galileo Entry Probe was that the heavier noble gases Ar, Kr, and Xe are enhanced in Jupiter's atmosphere at a level comparable to what was seen for the chemically active volatiles N, C, and S. It had been generally expected that Ar, Kr, and Xe would be present in solar abundances, as all were expected to accrete with hydrogen during the gravitational capture of nebular gases. Enhanced abundances of Ar, Kr, and Xe is equivalent to saying that these noble gases have been separated from hydrogen. There are several mechanisms that could accomplish this but these hypotheses require further testing. Measurement of noble gas abundances in an ice giant would constrain the planetary formation and nebular mechanisms responsible for this enhancement. Standard three-layer models of Uranus find that the outer, predominantly H/He layer of Uranus does not reach pressures high enough (approximately 1 Mbar) for H2 to transition to liquid metallic hydrogen. However, valid models can also be constructed with a smaller intermediate water-rich layer, with hydrogen then reaching the metallic hydrogen phase. If this occurs, He should phase separate from the hydrogen and ``rain out," taking along a substantial abundance of Ne, as suggested for Jupiter (and likely also for Saturn). Hence He and Ne depletions could be probes of the planet's structure in the much deeper interior. A determination of Uranus' atmospheric abundances, particularly of the noble gasses, is thus critical to understanding the formation of Uranus, and giant planets in general. These measurements can only be performed with an entry probe. The second key measurement would be a temperature-pressure sounding to provide ground truth for remote measurements of atmospheric temperature and composition and to constrain the internal heat flow. This would also establish that the methane abundance measurements have indeed been made below any possible methane cloud. Finally an ultra stable oscillator would measure wind speeds and constrain atmospheric dynamics. In our presentation we will discuss the importance of all of these measurements and argue that an entry probe is a crucial component of any ice giant mission.

Marley, Mark S.↗

NASA NTRS2010

Plasma IMS Composition Measurements for Europa and the Other Galilean Moons

NASA and ESA are planning the joint Europa Jupiter System Mission (EJSM) to the Jupiter system with specific emphasis to Europa and Ganymede, respectively. The Japanese Space Agency is also planning an orbiter mission to explore Jupiter's magnetosphere and the Galilean satellites. For NASA's Jupiter Europa Orbiter (JEO) we are developing the 3D Ion Mass Spectrometer (IMS) with two main goals which can also be applied to the other Galilean moons, 1) measure the plasma interaction between Europa and Jupiter's magnetosphere and 2) infer the 4 pi surface composition to trace elemental and significant isotopic levels. The first goal supports the magnetometer (MAG) measurements, primarily directed at detection of Europa's sub-surface ocean, while the second gives information about transfer of material between the Galilean moons, and between the moon surfaces and subsurface layers putatively including oceans. The measurement of the interactions for all the Galilean moons can be used to trace the in situ ion measurements of pickup ions back to either Europa's or Ganymede's surface from the respectively orbiting spacecraft. The IMS instrument, being developed under NASA's Astrobiology Instrument Development Program, would maximally achieve plasma measurement requirements for JEO and EJSM while moving forward our knowledge of Jupiter system composition and source processes to far higher levels than previously envisaged. The composition of the global surfaces of Europa and Ganymede can be inferred from the measurement of ejected neutrals and pick-up ions using at minimum an in situ payload including MAG and IMS also fully capable of meeting Level 1 mission requirements for ocean detection and survey. Elemental and isotopic analysis of potentially extruded oceanic materials at the moon surfaces would further support the ocean objectives. These measurements should be made from a polar orbiting spacecraft about Europa or Ganymede at height 100 km. The ejecta produced by sputtering of the surfaces of Europa and Ganymede has been shown to be representative of the surface composition. Level 2 science on surface geology and composition can then be further enhanced by addition of the following: 3D Ion Neutral Mass Spectrometer (INNS), 3D plasma electron spectrometer (ELS), and hot plasma energetic particle instrument. The measurement approach is to alternate between times measuring pickup ions and times measuring plasma and magnetic field parameters along the spacecraft trajectory. By measuring the pickup ion energy, arrival direction and mass-per-charge, the ion can be traced back along the ejection trajectory to the approximate area of origin if the 3-D electric field and magnetic field are known. In situ observations of plasma flow velocities and vector magnetic fields can be used to determine the local convective electric field (E = -VXB) along the spacecraft trajectory. By combining this information with models of the magnetospheric interaction with Europa, one can generate 3D maps of the electric and magnetic field and compute the trajectories of the pickup ions back to the surface or exospheric points of origin. In the case of Ganymede there is the additional complexity of its own internal dipole magnetic field, while Io's volcanic activity introduces the complexity of a highly structured denser atmosphere. Callisto with its less globally extended exosphere will have a simpler interaction than for Europa (i.e., more like our moon). We will discuss these differences in light of the above proposed technique. Finally, the INNS observations and neutral exosphere models are needed to estimate production rates of pickup ions. The hot plasma measurements are needed to correct for sputtering rates which can be time dependent and electron plasma observations for electron impact ionization rates. Instrument characteristics, field-of-view requirements, modes of operation and effects of radiation on instrument functionality will be discussed.

Sittler, Edward↗