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Benchmarking boron carbide equation of state using computation and experiment

Boron carbide ( B 4 C ) is of both fundamental scientific and practical interest due to its structural complexity and how it changes upon compression, as well as its many industrial uses and potential for use in inertial confinement fusion (ICF) and high-energy density physics experiments. Here, we report the results of a comprehensive computational study of the equation of state (EOS) of B 4 C in the liquid, warm dense matter, and plasma phases. Our calculations are cross-validated by comparisons with Hugoniot measurements up to 61 megabar from planar shock experiments performed at the National Ignition Facility (NIF). Our computational methods include path integral Monte Carlo, activity expansion, as well as all-electron Green's function Korringa-Kohn-Rostoker and molecular dynamics that are both based on density functional theory. We calculate the pressure-internal energy EOS of B 4 C over a broad range of temperatures ( ~ 6 × 10 3 – 5 × 10 8 K) and densities (0.025–50 g / cm 3 ). We assess that the largest discrepancies between theoretical predictions are ≲ 5 % near the compression maximum at 1– 2 × 10 6 K. This is the warm-dense state in which the K shell significantly ionizes and has posed grand challenges to theory and experiment. By comparing with different EOS models, we find a Purgatorio model (LEOS 2122) that agrees with our calculations. The maximum discrepancies in pressure between our first-principles predictions and LEOS 2122 are ~ 18 % and occur at temperatures between 6 × 10 3 – 2 × 10 5 K, which we believe originate from differences in the ion thermal term and the cold curve that are modeled in LEOS 2122 in comparison with our first-principles calculations. To account for potential differences in the ion thermal term, we have developed three new equation-of-state models that are consistent with theoretical calculations and experiment. We apply these new models to 1D hydrodynamic simulations of a polar direct-drive NIF implosion, demonstrating that these new models are now available for future ICF design studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Gateway at the Crossroads of Sustainable Lunar Exploration

The Gateway Program has made substantial design and development progress toward delivering a small, human-tended lunar space station purposefully designed to enable sustainable human exploration. The Program integrates partners and providers organizationally and physically as part of the spacecraft. The Power and Propulsion Element (PPE) and the Habitation and Logistics Outpost (HALO) with the European System Providing Refueling, Infrastructure and Telecommunications (ESPRIT) HALO Lunar Communications System (HLCS) have begun manufacturing the long lead components and will be launched first as a Co-Manifested Vehicle (CMV). The International Habitat (I-Hab) and ESPRIT Refueling Module (ERM) are passing life cycle milestones and include capabilities key for human crewmembers, such as windows, private sleeping quarters, and galley functions. The Logistics Module (LM) may provide a variety of services to Gateway depending on each mission. Requirements for the airlock have been developed, including requests that it support the integrated spacecraft with functions like augmenting heat rejection capabilities, and interfaces with new spacesuits will soon be developed in more detail. As a critical element of the architecture for solar system exploration, Gateway implements key tenets and features of international interoperability standards necessary to operate with multiple visiting vehicles and lunar assets, especially avionics, communications, and docking. Specific choices such as software architecture and standards, power standards, and robotics standards make it possible to utilize heritage or proprietary technology, yet still operate as one spacecraft. Engineering teams are evaluating many possible future missions to be executed at or utilizing the Gateway. The system architecture protects for an evolvable, extensible, and flexible capability. Designing systems robust enough to serve as a cornerstone of exploration activities for decades while remaining adaptable is not without its challenges. The detailed integration activities have revealed challenges and the need to mature key technologies. Refueling is a key component of achieving long life for Gateway, with unique operations to plan, safety concerns to mitigate, and risk reduction activities to conduct to better understand the system. The constraints and impacts of the design of visiting vehicles is also an important concern, with orientation constraints, control of attitude and orbit of the Gateway with docked visiting vehicles. Tradeoffs between robust maintainable systems and lightweight, compact systems must be balanced. Opportunities still exist for adding additional advanced capabilities to increase and extend Gateway’s benefits, such as intravehicular robotics, autonomous Guidance Navigation and Control (GN&C), and augmented control propulsion, heat rejection, or other services.

Molly S Anderson↗

Gateway at the Crossroads of Sustainable Lunar Exploration

The Gateway Program has made substantial design and development progress toward delivering a small, human-tended lunar space station purposefully designed to enable sustainable human exploration. The Program integrates partners and providers organizationally and physically as part of the spacecraft. The Power and Propulsion Element (PPE) and the Habitation and Logistics Outpost (HALO) with the European System Providing Refueling, Infrastructure and Telecommunications (ESPRIT) HALO Lunar Communications System (HLCS) have begun manufacturing the long lead components and will be launched first as a Co-Manifested Vehicle (CMV). The International Habitat (I-Hab) and ESPRIT Refueling Module (ERM) are passing life cycle milestones and include capabilities key for human crewmembers, such as windows, private sleeping quarters, and galley functions. The Logistics Module (LM) may provide a variety of services to Gateway depending on each mission. Requirements for the airlock have been developed, including requests that it support the integrated spacecraft with functions like augmenting heat rejection capabilities, and interfaces with new spacesuits will soon be developed in more detail. As a critical element of the architecture for solar system exploration, Gateway implements key tenets and features of international interoperability standards necessary to operate with multiple visiting vehicles and lunar assets, especially avionics, communications, and docking. Specific choices such as software architecture and standards, power standards, and robotics standards make it possible to utilize heritage or proprietary technology, yet still operate as one spacecraft. Engineering teams are evaluating many possible future missions to be executed at or utilizing the Gateway. The system architecture protects for an evolvable, extensible, and flexible capability. Designing systems robust enough to serve as a cornerstone of exploration activities for decades while remaining adaptable is not without its challenges. The detailed integration activities have revealed challenges and the need to mature key technologies. Refueling is a key component of achieving long life for Gateway, with unique operations to plan, safety concerns to mitigate, and risk reduction activities to conduct to better understand the system. The constraints and impacts of the design of visiting vehicles is also an important concern, with orientation constraints, control of attitude and orbit of the Gateway with docked visiting vehicles. Tradeoffs between robust maintainable systems and lightweight, compact systems must be balanced. Opportunities still exist for adding additional advanced capabilities to increase and extend Gateway’s benefits, such as intravehicular robotics, autonomous Guidance Navigation and Control (GN&C), and augmented control propulsion, heat rejection, or other services.

Molly S Anderson↗

Overview of NASA ISRU Plans, Priorites, and Activities

Introduction:The National Aeronautics andSpace Administration (NASA) of the United States ofAmerica (US) has initiated the Artemis Moon to Marsprogram to send astronauts (the first woman andperson of color) back to the lunar surface, create asustainable human lunar exploration program, andlead the first human exploration mission to the Marssurface in the 2030’s [1]. A major objective of thisprogram is to characterize the resources that exist onthe Moon and Mars, and learn how to utilize them forsustained and affordable exploration. Commonlyknown as In Situ Resource Utilization (ISRU), thesearch for, acquisition, and processing of resources inspace has the potential to greatly reduce thedependency on transporting mission consumables andinfrastructure from Earth, thereby reducing missioncosts, risks, and dependency on Earth.ISRU is Enabling: Through the extraction andprocessing of resources into mission commoditiessuch as rocket propellants, life support consumables,and fuel cell reactants, ISRU enhances and evolvesthe cis-lunar, lander, and surface transportationsystems required for human exploration; expandingand enhancing HOW humans can explore and returnfrom the Moon. Through the extraction andprocessing of resources into metals, silicon, and othermanufacturing and construction feedstock, ISRUenhances and allows for the expansion of criticalinfrastructure using in situ manufacturing andconstruction capabilities that influence WHAT humanscan do on the Moon and in cis-lunar space. Becauseof this, ISRU supports and enables commercialinvolvement beyond NASA and governmentalagencies by both lowering the cost of sustainedtransportation to/from/on the Moon as well assupporting the market required for needing thesetransportation systems. Strategic Framework:To achieve this vision,NASA’s Space Technology Mission Directorate(STMD) ensures the coordinated development ofISRU and other critical space and surfaceinfrastructure elements such as propulsion, power,manufacturing, construction, and robotics through theStrategic Technology Architecture Roundtable(STAR) process. Through STAR, an integratedframework and process has been created allowing forcapabilities and technologies to be linked andassessed, gaps to be identified, specifications andmetrics to be established, and provide a means toprioritize and implement technology development andmissions. A critical part of the STAR effort has beenthe establishment of the Strategic Framework thatorganizes all work under four major Thrusts (Go,Land, Live, and Explore) and identifies the drivingOutcomes for each of these Thrusts. From the Thrustsand Outcomes, all work can be categorized and linkedbetween Capability Areas, and Technology Gaps canbe identified and addressed (Figure 1.)Figure 1. Strategic Framework and STAR FrameworkISRU Envisioned Future: To drive thedevelopment of technologies and capabilities, theSTAR process starts with establishing a ‘grand vision’of where each Outcome and Capability is aiming tobe considered complete. For ISRU, the EnvisionedFuture is “Scalable ISRU production/utilizationcapabilities including sustainable commodities on thelunar and Mars Surface”. This involves starting with10’s of metric tons of products, but evolves into 100’sto 1000’s of metric tons of water, oxygen, propellants,construction and manufacturing feedstock, andcommodities for habitat and food production andoperations. For ISRU, the ‘Prospect to Product’philosophy starts with Destination Reconnaissance &Resource Assessment, followed by ResourceAcquisition, Isolation, and Preparation, leading intoResource Processing (which is further subdivided intomission consumables and feedstocks for constructionand manufacturing). The ISRU Envisioned Futurealso considers what resources are available andattempts to address what and when these resourceswill be evaluated and harnessed, as well asconsidering which products/commodities can beobtained for early use and which ones require moretime and/or users of refined products.It Takes an Architecture: ISRU does not existon its own. By definition, it requires customers/users SHORT TITLE HERE: A. B. Author and C. D. Authorto use the products/commodities produced by ISRUsystems. Also, for an ISRU capability to exist, itmust obtain products and services from other systemsand infrastructure. An important aspect of the STARprocess and the ISRU Envisioned Futures Prioritiesstrategy is to identify and link all of these systems andcapabilities to achieve the desired end state (Figure2).Figure 2. ISRU as Part of a Larger ArchitectureISRU Capability Drivers: The guidingprinciples for NASA’s Space TechnologyDevelopment for Artemis are to develop criticaltechnologies and capabilities that enable (i) asustainable Lunar surface presence, (ii) the future goalof sending humans to Mars, and (iii) promotingcritical technologies to enable future science andcommercial missions. It is a major goal of theArtemis campaign to establish some sort of base campat the lunar South Pole by approximately the end ofthe decade. The ISRU Envisioned Futures Prioritiesstrategy is aligned with the Artemis campaign todevelop and demonstrate ISRU capabilities in thistimeframe that could lead to sustained surfaceoperations, infrastructure growth, and commercialoperations in the next decade (Figure 3).Figure 3. ISRU Dual Path to Full Implementation and CommercializationState of the Art and Gaps: To achieve theenvisioned future, an extensive effort was performedto understand the State of the Art (SOA) for ISRUgoing back decades, and to assess the SOA against thenear and long-term goals and objectives of the ISRUStrategic Outcome objectives. While the releasedISRU Envisioned Futures Priorities only includes atop-level definition of both the SOA and Gaps, furtherinformation on these for ISRU can be found in theISRU Gap Assessment Study performed for theInternational Space Exploration Coordination Group(ISECG) [2]. To provide further guidance to industryand academia, a top level assessment was performedand provide that divides critical areas of ISRUcapabilities and technologies into 3 categories:Significant Funding, Partially Covered/MoreRequired, and Limited/No Funded Activities.Envisioned Future Priorities- Next Steps forISRU: While a significant amount of work over abroad range of technology areas has been performedover the last several years for lunar ISRU, to reach theenvisioned future for ISRU, a lot more work isrequired at the technology level leading to bothsystems and technology demonstrations in the nearfuture. To guide investments within NASA, industry,and academia, 5 specific areas of high priority wereidentified. These are:1.Complete development of the Water and Oxygen Mining Paths and close technology gaps, with emphasis on oxygen extraction from Highland regolith and parallel paths for polar water mining.2.Expand development of metal extraction and feedstock for manufacturing and construction, with emphasis on aluminum and initial/easy to obtain/make construction feedstocks leading to more refined metals and other regolith resources. Also, evaluate biologically inspired/derived technologies in bio-mining, bio-plastic, and other feedstock commodities.3.Ensure the resource assessment needed for future ISRU commercial operations is coordinated with both near/long-term science objectives as well as Artemis mission locations of interest.4.Initiate NASA and industry-led system-level analyses, integration, and testing activities for ISRU capabilities. While significant work has been performed at the technology and subsystemlevel, it is now important to understand how these technology investments can be leveraged and utilized in actual systems and applications5.Initiate lunar ISRU technology flight demonstrations leading to initial ‘Pilot Plant’ end-to-end production capability demonstrations, led by industry

ISRU↗

Integrated Software Systems for Crew Management During Extravehicular Activity in Planetary Terrain Exploration

Initial planetary explorations with the Apollo program had a veritable ground support army monitoring the safety and health of the 12 astronauts who performed lunar surface extravehicular activities (EVAs). Given the distances involved, this will not be possible on Mars. A spacesuit for Mars must be smart enough to replace that army. The next generation suits can do so using 2 software systems serving as virtual companions, LEGACI (Life support, Exploration Guidance Algorithm and Consumable Interrogator) and VIOLET (Voice Initiated Operator for Life support and Exploration Tracking). The system presented in this study integrates data inputs from a suite of sensors into the MIII suit s communications, avionics and informatics hardware for distribution to remote managers and data analysis. If successful, the system has application not only for Mars but for nearer term missions to the Moon, and the next generation suits used on ISS as well. Field tests are conducted to assess capabilities for next generation spacesuits at Johnson Space Center (JSC) as well as the Mars and Lunar analog (Devon Island, Canada). LEGACI integrates data inputs from a suite of noninvasive biosensors in the suit and the astronaut (heart rate, suit inlet/outlet lcg temperature and flowrate, suit outlet gas and dewpoint temperature, pCO2, suit O2 pressure, state vector (accelerometry) and others). In the Integrated Walkback Suit Tests held at NASA-JSC and the HMP tests at Devon Island, communication and informatics capabilities were tested (including routing by satellite from the suit at Devon Island to JSC in Houston via secure servers at VCU in Richmond, VA). Results. The input from all the sensors enable LEGACI to compute multiple independent assessments of metabolic rate, from which a "best" met rate is chosen based on statistical methods. This rate can compute detailed information about the suit, crew and EVA performance using test-derived algorithms. VIOLET gives LEGACI voice activation capability, allowing the crew to query the suit, and receive feedback and alerts that will lead to corrective action. LEGACI and VIOLET can also automatically control the astronaut's cooling and consumable use rate without crew input if desired. These findings suggest that non-invasive physiological and environmental sensors supported with data analysis can allow for more effective management of mission task performance during EVA. Integrated remote and local view of data metrics allow crewmember to receive real time feedback in synch with mission control in preventing performance shortcomings for EVA in exploration missions.

Kuznetz, Lawrence↗

Joining and Integration of Advanced Carbon-Carbon Composites to Metallic Systems for Thermal Management Applications

Recent research and development activities in joining and integration of carbon-carbon (C/C) composites to metals such as Ti and Cu-clad-Mo for thermal management applications are presented with focus on advanced brazing techniques. A wide variety of carbon-carbon composites with CVI and resin-derived matrices were joined to Ti and Cu-clad Mo using a number of active braze alloys. The brazed joints revealed good interfacial bonding, preferential precipitation of active elements (e.g., Ti) at the composite/braze interface. Extensive braze penetration of the inter-fiber channels in the CVI C/C composites was observed. The chemical and thermomechanical compatibility between C/C and metals at elevated temperatures is assessed. The role of residual stresses and thermal conduction in brazed C/C joints is discussed. Theoretical predictions of the effective thermal resistance suggest that composite-to-metal brazed joints may be promising for lightweight thermal management applications.

Singh, M.↗

Machine‐Learning‐Driven Exploration of Surface Reconstructions of Reduced Rutile TiO 2

Abstract Titanium dioxide (TiO 2 ) is widely used as a catalyst support due to its stability, tunable electronic properties, and surface oxygen vacancies, which are crucial for catalytic processes such as the reverse water‐gas shift (RWGS) reaction. Reduced TiO 2 surfaces undergo complex surface reconstructions that endow unique properties but are computationally challenging to describe. In this study, we utilize machine‐learning interatomic potentials (MLIPs) integrated with an active‐learning workflow to efficiently explore reduced rutile TiO 2 surfaces. This approach enabled the prediction of a phase diagram as a function of oxygen chemical potential, revealing a variety of reconstructed phases, including a previously unreported subsurface shear plane structure. We further investigate the electronic properties of these surfaces and validate our results by comparing experimental and theoretical high‐resolution transmission electron microscopy (HRTEM). Our findings provide new insights into how extreme surface reductions influence the structural and electronic properties of TiO 2 , with potential implications for catalyst design.

Lee, Yonghyuk [Chemistry and Biochemistry Universi↗

Unveiling the porosity effect of superbase ionic liquid-modified carbon sorbents in CO 2 capture from air

Direct air capture (DAC) of CO 2 represents one of the most promising technologies to achieve negative carbon emissions. In this work, the superbase ionic liquids (ILs)-modified carbon substrates were developed for DAC of CO 2 by harnessing the strong CO 2 binding capability of IL and the ordered porous channels of the carbon supports. Detailed porosity analysis revealed that the IL with an aromatic cation and an oxygenate anion preferred to fill the micropores, and a thin layer was created on the surface of the mesopores. Strong π-π interaction between the IL layer and the carbon surface was disclosed by wide-angle X-ray scattering (WAXS) analysis, leading to enhanced thermal stability of the IL phase. For the same lL coating amount, the DAC of CO 2 evaluation revealed that a larger mesopore size and pore volume in the carbon/IL composite materials led to higher CO 2 uptake capacity by exposing more active sites to integrate CO 2 from diluted sources. Further, the thermodynamic analysis confirmed the critical role of IL coating in providing strong chemisorption sites and significantly improved selectivity to enrich the diluted CO 2 from the air atmosphere. This work provides guidance on leveraging the scaffolds' surface properties and porosities of the scaffolds to optimize DAC of CO 2 behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Desiccants enabling energy-efficient buildings: A review

Buildings account for about 39% of the total energy consumption in the United States. Developing highly energy-efficient and environmentally friendly systems that are either actively or passively integrated into buildings plays a crucial role in decarbonizing the building sector. Among various technologies, desiccant-based energy systems have received particular attention in recent years due to their unique advantages, such as being thermally driven using low-grade waste or solar energies and being reliable over a wide range of operating ranges. Extensive research efforts have been exerted on desiccant-enabled technologies at both material and system levels aiming to increase their performance and achieve high technological readiness levels. The present review paper comprehensively discusses research works made at the system level. It overviews desiccant-based air conditioning systems, desiccant-based humidity pumps, desiccant-based thermal energy storage systems, and desiccant-based appliances. The study identifies challenges and opportunities to accelerate the commercialization of desiccant-enabled technologies. It is found that desiccant materials offer great promise to improve energy efficiency and functionality of future buildings through decoupling the latent and sensible cooling loads in air conditioning systems, humidity pumps integrated into building facades, and next-generation appliances. However, commercial viability and widespread acceptance of desiccant-based systems have been hampered by several major obstacles, including liquid and air flow mal-distribution and inferior thermo-physical properties of desiccant materials resulting in low ab/adsorption and regeneration rates and bulky/costly systems.

25 ENERGY STORAGE↗

A caloritronics-based Mott neuristor

Abstract Machine learning imitates the basic features of biological neural networks at a software level. A strong effort is currently being made to mimic neurons and synapses with hardware components, an approach known as neuromorphic computing. While recent advances in resistive switching have provided a path to emulate synapses at the 10 nm scale, a scalable neuron analogue is yet to be found. Here, we show how heat transfer can be utilized to mimic neuron functionalities in Mott nanodevices. We use the Joule heating created by current spikes to trigger the insulator-to-metal transition in a biased VO 2 nanogap. We show that thermal dynamics allow the implementation of the basic neuron functionalities: activity, leaky integrate-and-fire, volatility and rate coding. This approach could enable neuromorphic hardware to take full advantage of the rapid advances in memristive synapses, allowing for much denser and complex neural networks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Spatially resolved fibre cavity ring down spectroscopy

Abstract This paper presents a fibre cavity ring down spectroscopy probed by Rayleigh scattering optical frequency domain reflectometry (OFDR), which provides spatial location of stimuli and improved signal to noise ratio for distributed sensing measurements. A section of optical fibre was integrated into an active fibre ring cavity with optical gain and interrogated by the OFDR system for 11 cycles with a single laser scan. Through the cavity ring down configuration, root-mean-squared (RMS) noise of distributed temperature and strain measurements was reduced to 6.9 mK and less than 0.1 με, respectively for 1-cm spatially resolved measurements. Our work shows that the active fibre cavity configuration can be combined with distributed fibre sensing schemes to achieve both high spatial resolution and high sensitivity measurements.

97 MATHEMATICS AND COMPUTING↗

First-principles elucidation of defect-mediated Li transport in hexagonal boron nitride

Hexagonal boron nitride (hBN) is a promising candidate as a protective membrane or separator in Li-ion and Li–S batteries, given its excellent chemical stability, mechanical robustness, and high thermal conductivity. In addition, hBN can be functionalized by introducing defects and dopants, or be directly integrated into other active components of batteries, which further augments its appeal to the field. Here, we use first-principles simulations to evaluate the role of atomic defects in hBN in regulating the Li-ion diffusion mechanism and associated kinetics. Specifically, the following four distinct types of vacancy defects are considered: isolated single B and N vacancies, a B–N vacancy pair, and a B 3 N vacancy cluster. It is found that these defect sites generally favor Li intercalation and out-of-plane diffusion but slow down in-plane Li-ion diffusion due to a strong Li trapping effect at the defect sites. Such a trapping effect is, however, highly local such that it does not necessarily affect the overall Li-ion conductivity in defected hBN layers. The present systematic evaluation of the impact of atomic defects on Li ion migration and accompanied charge analysis of hBN lattice in response to Li-ion diffusion provide a mechanistic understanding of Li-ion transport behavior in defected hBN and highlight the potential of defect engineering to achieve optimal material performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

3D printing of architected sulfur cathodes with dual-site atomic catalysts for accelerated polysulfide kinetics and Li-ion transport in high areal-loading lithium–sulfur batteries

The practical deployment of lithium–sulfur batteries (LSBs) is hindered by fundamental limitations in conventional slurry-cast cathodes, including poor sulfur utilization, sluggish ion transport, and low areal capacity, particularly in thick electrodes required for high energy density. To address these challenges, we present direct ink writing (DIW) as an additive manufacturing strategy to fabricate advanced current-collector-free, 3D-printed sulfur cathodes (3DP S@CoNi-DSACs/NC) with hierarchically porous architectures that enhance lithium-ion diffusion, promote electrolyte penetration, and reduce interfacial resistance. The synergistic effects of Co/Ni dual-atom sites accelerate redox kinetics and mitigate polysulfide shuttling. As a result, the optimized 3DP cathode with a sulfur loading of 5.4 mg cm −2 demonstrated excellent rate capability, delivering a high reversible capacity of 1041.4 mAh g −1 at 1C with 85.5% capacity retention after 1000 cycles, significantly outperforming its cast counterpart. Remarkably, even at a higher sulfur loading of 8.1 mg cm −2 , the 3DP cathode maintains outstanding performance, achieving a discharge capacity of 1538.4 mAh g −1 and an areal capacity of 12.5 mAh cm −2 at 0.1C. This study not only demonstrates the functional integration of catalytically active materials into 3D printable sulfur cathode architectures but also offers a scalable and transformative platform for building high-performance LSBs beyond conventional electrode manufacturing methods.

3D electrode↗

A multifrequency characterization of the extragalactic hard X-ray sky

Context: Nowadays, we know that the origin of the cosmic X-ray background (CXB) is mainly due to the integrated emission of active galactic nuclei. Therefore, in order to obtain a precise estimate of the contribution of different source classes to the CXB, it is crucial to achieve full characterization of the hard-X ray sky. Aims: We present a multifrequency analysis of all sources listed in the third release of the Palermo Swift-BAT hard X-ray catalog (3PBC) with the goal of (i) identifying and classifying the largest number of sources adopting multifrequency criteria, with particular emphasis on extragalactic populations and (ii) extracting sources belonging to the class of Seyfert galaxies to present here the release of the second version of the Turin-SyCAT. Methods: We outline a classification scheme based on radio, infrared (IR), and optical criteria that allows us to distinguish between unidentified and unclassified hard X-ray sources, as well as to classify those sources belonging to the Galactic and the extragalactic populations. Results: Our revised version of the 3PBC lists 1176 classified, 820 extragalactic, and 356 Galactic sources, as well as 199 unclassified and 218 unidentified sources. According to our analysis, the hard X-ray sky is mainly populated by Seyfert galaxies and blazars. For the blazar population, we report trends between the hard X-ray and the gamma-ray emissions based on the fact that a large fraction of them also have a counterpart detected by the Fermi satellite. These trends are all in agreement with the expectations of inverse Compton models which are widely adopted to explain the blazar broadband emission. For the Seyfert galaxies, we present the second version of the Turin-SyCAT, including a total of 633 Seyfert galaxies, with 282 new sources corresponding to an increase of ~80% with respect to the previous release. Comparing the hard X-ray and the infrared emissions of Seyfert galaxies, we confirm that there is no clear difference between the flux distribution of the infrared-to-hard X-ray flux ratio of Seyfert galaxies Type 1 and Type 2. However, there is a significant trend between the mid-IR flux and hard X-ray flux, confirming previous statistical results in the literature. Conclusions: We provide two catalog tables. The first is the revised version of the 3PBC catalog based on our multifrequency analyses. The second catalog table is a release of the second version of the Turin-SyCAT catalog. Finally, we highlight that extensive soft X-ray data are already available in the form of the Swift archive which can be used to search for potential counterparts of unidentified hard X-ray sources. All these datasets will be reduced and analyzed in a forthcoming analysis to determine the precise position of low-energy counterparts in the 0.5–10 keV energy range for 3PBC sources that can be targets of future optical spectroscopic campaigns; this is necessary to obtain their precise classification.

79 ASTRONOMY AND ASTROPHYSICS↗

The geometry of the ICRF-induced wave–SOL interaction. A multi-machine experimental review in view of the ITER operation

As a part of ITPA-Integrated Operational Scenario activities, this contribution reviews recent experimental characterizations of radio-frequency (RF)-induced scrape-off layer (SOL) modifications of various tokamaks worldwide and of the LArge Plasma Device at UCLA. The phenomenology, as observed using a large variety of measurement techniques, is consistent with expectations from RF sheath rectification. Emphasis is then put on the complex three-dimensional (3D) spatial patterns of the RF–SOL interaction, in relation to the magnetic topology and the spatial distribution of RF currents over the metallic structures surrounding the RF wave launchers. Dependence on the local plasma parameters in the antenna vicinity is also briefly addressed. The final part discusses implications for future devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Recombination smooths the time-signal disrupted by latency in within-host HIV phylogenies

Within-host HIV evolution involves several features that may disrupt standard phylogenetic reconstruction. One important feature is re-activation of latently integrated provirus, which has the potential to disrupt the temporal signal, leading to variation in the branch lengths and apparent evolutionary rates in a tree. Yet, real within-host HIV phylogenies tend to show clear, ladder-like trees structured by the time of sampling. Another important feature is recombination, which violates the fundamental assumption that evolutionary history can be represented by a single bifurcating tree. Thus, recombination complicates the within-host HIV dynamic by mixing genomes and creating evolutionary loop structures that cannot be represented in bifurcating trees. In this paper, we develop a coalescent-based simulator of within-host HIV evolution that includes latency, recombination, and effective population size dynamics that allows us to study the relationship between the true, complex genealogy of within-host HIV evolution, encoded as an Ancestral Recombination Graph (ARG), and the observed phylogenetic tree. To compare our ARG results to the familiar phylogeny format, we calculate the expected bifurcating tree after decomposing the ARG into all unique site trees, their combined distance matrix, and the overall corresponding bifurcating tree. While latency and recombination separately disrupt the phylogenetic signal, remarkably, we find that recombination recovers the temporal signal of within-host HIV evolution caused by latency by mixing fragments of old, latent genomes into the contemporary population. In effect, recombination averages over extant heterogeneity, whether it stems from mixed time-signals or population bottlenecks. Further, we establish that the signals of latency and recombination can be observed in phylogenetic trees despite being an incorrect representation of the true evolutionary history. Using an Approximate Bayesian Computation method, we develop a set of statistical probes to tune our simulation model to nine longitudinally-sampled within-host HIV phylogenies. Because ARGs are exceedingly difficult to infer from real HIV data, our simulation system allows investigating effects of latency, recombination, and population size bottlenecks by matching decomposed ARGs to real data as observed in standard phylogenies.

59 BASIC BIOLOGICAL SCIENCES↗

NuclPred v1

This tool takes a genome assembly as input and predicts per-site nucleosome occupancy as output. Trained on physical maps of nucleosome binding preferences across the fungal kingdom, NuclPred can be applied broadly across fungi (and other eukaryotes). This breadth, combined with its accuracy, means it could have both basic and applied biological implications, for example in understanding eukaryotic gene regulation and genetic engineering. Almost universally across eukaryotes, nucleosomes - each wrapping ~150 base pairs of DNA - serve to package DNA inside the nucleus, with major consequences on DNA access, gene activity and DNA integration. NuclPred was generated using a supervised deep learning approach combining convolutional and recurrent neural networks to take DNA features (nucleotides, GC content and structural information) as input, then use that information to predict the physical attractiveness DNA sequences might have for forming nucleosomes. With this information at hand, researchers can design more efficient CRISPR constructs, explore the interplay between DNA signatures and other regulators impact nucleosome locations, predict expression patterns, etc. This tool will be published as part of a manuscript currently under revision at iScience (draft attached).

Mondo, Stephen↗

Parallel-In-Time Integration for Hyperbolic Problems (Final Report)

The work for the subcontract was situated in the area of parallel-in-time integration for advection-dominated and hyperbolic partial differential equations (PDEs). Parallel-in-time integration is an active area of research due to its ability to enable faster numerical simulations for applications throughout many areas of science. Over the past two decades, much progress has been made in this area; however, this progress has largely been limited to non-hyperbolic, diffusion-dominated PDEs. Given the ubiquity of numerical simulations of advection-dominated hyperbolic PDEs throughout the sciences, there is a strong need to develop efficient parallel-in-time techniques for hyperbolic problems, which was the main topic of this subcontract.

97 MATHEMATICS AND COMPUTING↗