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At least 1,189 records · Page 66

Uncovering I/O demands on HPC platforms: Peeking under the hood of Santos Dumont

High-Performance Computing (HPC) platforms are required to solve the most diverse large-scale scientific problems in various research areas, such as biology, chemistry, physics, and health sciences. Researchers use a multitude of scientific softwares, which have different requirements. These include input and output operations, which directly impact performance due to the existing difference in processing and data access speeds. Thus, supercomputers must efficiently handle mixed workload when storing data from the applications. Understanding the set of applications and their performance running in a supercomputer is paramount to understanding the storage system's usage, pinpointing possible bottlenecks, and guiding optimization techniques. This research proposes a methodology and visualization tool to evaluate a supercomputer's data storage infrastructure's performance, taking into account the diverse workload and demands of the system over a long period of operation. As a study case, we focus on the Santos Dumont supercomputer, identifying inefficient usage, problematic performance factors, and providing guidelines on how to tackle those issues.

97 MATHEMATICS AND COMPUTING↗

The influence of submarine canyons-related processes on recent benthic foraminiferal distribution, Espírito Santo Basin, Southeastern Brazil

The complex topography of submarine canyons may result in different composition of benthic foraminifera assemblages. To understand how trophic, hydrological and sedimentological conditions in submarine canyons can influence the distribution of benthic foraminifera, and to use this information to corroborate paleoenvironmental interpretations for the Holocene, we investigated recent benthic foraminiferal assemblages (total fauna >63 μm) and sedimentological data in two canyons (CANWN and CAND) in the Espírito Santo Basin (ESB) between 18°20' and 21°20' S. Surface sediment samples (0–2 cm) were collected inside the canyons (150 to 1300 m water depth) and in shelf-slope adjacent transects (50 to 1300 m water depth). The density, taxonomic diversity, and assemblage composition of benthic foraminifera change with depth and location. The distinct ecological preferences of the most abundant taxa allowed us to recognize five benthic foraminiferal groups. Three groups (V, III, and I) are present in different bathymetric sectors; Group V: outer shelf (50 m), Group III: upper, and middle – lower slope (150 to 400 m), and Group I: middle – lower slope (1000 to 1300 m). Groups II and IV show no characteristic bathymetric distribution and are present only in CAND and in CANWN, respectively. Group V consists of Hanzawaia boueana, Peneroplis planatus, and Quinqueloculina lamarckiana; Group III is dominated by Globocassidulina rossensis and Trifarina spp.; Group I consists of Globocassidulina crassa, Bolivina lowmani, Gavelinopsis versiformis, Alabaminella weddellensis, and Epistominella exigua. The main species in Group II (CAND, 150, 1000 to 1300 m) are Trifarina angulosa, Globocassidulina subglobosa, and Discorbis vilardeboanus. Group IV (middle – lower CANWN, 1000 to 1300 m), consists mainly of agglutinated species Glomospira charoides, Rhabdammina abyssorum, and Psammosphaera fusca. Further, our data suggest that the quantity (and quality) of food supply, hydrodynamic conditions and sediment properties are the main drivers controlling the bathymetric distribution of benthic foraminiferal assemblages in both canyons. The middle – lower CANNW revealed unstable trophic conditions, related to terrigenous sediment input due to turbidity currents. In CAND, the foraminiferal assemblages ecology indicated sufficient organic matter supply that favors species establishment and diversity, indicating a more productive and less unstable environment than in CANWN.

58 GEOSCIENCES↗

Harnessing structural stochasticity in the computational discovery and design of microstructures

This paper presents a deep generative model-based design methodology for tailoring the structural stochasticity of microstructures. Although numerous methods have been established for designing deterministic (periodic) or stochastic microstructures, a systematic design approach that allows the unified treatment of both deterministic and stochastic microstructure design domains has yet to be created. The proposed methodology resolves this issue by learning a unified feature space that embodies diverse structural patterns with continuously varying stochasticity levels. A highly diverse microstructure database is established to incorporate various types of deterministic and stochastic microstructure patterns. A property-aware deep generative model is proposed to learn a unified feature space of the structural characteristics, as well as the relationship between structure features and properties of interest. Autoencoder (AE), Variational Autoencoder (VAE), and Adversarial Autoencoder (AAE) are compared to understand their relative merits in the property-aware learning of the unified feature space. Microstructural designs with tailorable stochasticity and properties are obtained by searching the unified feature space. Multiple design cases are presented to demonstrate the capability of designing microstructures for structural stochasticity and properties. Furthermore, the proposed method is employed to create stochastically graded structures, which manipulate the mechanical behaviors by varying the local stochasticity of the structure.

36 MATERIALS SCIENCE↗

Two-dimensional materials for bio-realistic neuronal computing networks

Two-dimensional (2D) van der Waals materials have found broad utility in a diverse range of applications including electronics, optoelectronics, renewable energy, and quantum information technologies. Meanwhile, exponentially growing digital data coupled with the ubiquity of artificial intelligence algorithms have generated significant interest in edge neuromorphic computing as an alternative to centralized cloud computing. The drive to incorporate neuroscience principles into computing hardware is motivated by the low power consumption, parallel processing, and reconfigurability of the human brain. The diverse library of 2D materials with atomic-level thicknesses, exceptional electrostatic tunability, and integration versatility is particularly well-suited for realizing bio-realistic synaptic and neuronal functionality. Here, we summarize past and present work in this field and outline the frontier challenges that have not yet been overcome. Here we also delineate potential solutions and suggest that the neuroscience principles of criticality and synchrony have the potential to inspire breakthrough applications of 2D materials in neuronal computing networks.

36 MATERIALS SCIENCE↗

Leaf morphogenesis: The multifaceted roles of mechanics

Plants produce a rich diversity of biological forms, and the diversity of leaves is especially notable. Mechanisms of leaf morphogenesis have been studied in the past two decades, with a growing focus on the interactive roles of mechanics in recent years. Growth of plant organs involves feedback by mechanical stress: growth induces stress, and stress affects growth and morphogenesis. Although much attention has been given to potential stress-sensing mechanisms and cellular responses, the mechanical principles guiding morphogenesis have not been well understood. Here we synthesize the overarching roles of mechanics and mechanical stress in multilevel and multiple stages of leaf morphogenesis, encompassing leaf primordium initiation, phyllotaxis and venation patterning, and the establishment of complex mature leaf shapes. Moreover, the roles of mechanics at multiscale levels, from subcellular cytoskeletal molecules to single cells to tissues at the organ scale, are articulated. In conclusion, by highlighting the role of mechanical buckling in the formation of three-dimensional leaf shapes, this review integrates the perspectives of mechanics and biology to provide broader insights into the mechanobiology of leaf morphogenesis.

59 BASIC BIOLOGICAL SCIENCES↗

Versatile coating with multifunctional performance for solar steam generation

In this work, a new kind of material, composite complex coating (CCC), with multifunctional performance has been developed for solar steam generation. The CCC has many advantages: (a) Scalability. The fabrication process is facile and mild; it can be realized in aqueous solution at room temperature, without high pressure, toxic organic solvents, or complex equipment. (b) Cost-effectiveness. The reagents used for preparation of CCC are low-cost and readily available. (c) Universality and stability. CCC firmly adheres on surfaces of various substrates with diverse shapes (cotton, filter paper, wood, polyurethane sponge, and even chemically inert and highly hydrophobic polyvinylidene fluoride membranes), and can withstand rinsing treatment (3000 r/min for 96 h), cyclic frost-thaw test (-18 °C ⇌ 30 °C, 90 times), and both high and low pH environments. In addition, many other reported coatings, such as carbon black, fail under similar process strain. (d) Anti-crude oil-fouling property. The CCC possesses stable superhydrophilicity and underwater superoleophobicity, which collectively endow substrates with the ability to resist fouling by oils. (e) Broad and strong light absorption. CCC can transform various substrates with diverse shapes into black materials with broadband light absorption due to its d-d transitions and rough surface. Together, these properties of CCC enable substrates with nearly any structural design to be easily transformed into photothermal materials for efficient solar steam generation. Furthermore, as a proof of concept, poplar wood is treated with CCC, achieving a water evaporation rate of ~1.8 kg m-2 h-1 (one sun), which is a record among wood-based photothermal materials.

14 SOLAR ENERGY↗

TransformerG2G: Adaptive time-stepping for learning temporal graph embeddings using transformers

Dynamic graph embedding has emerged as a very effective technique for addressing diverse temporal graph analytic tasks (i.e., link prediction, node classification, recommender systems, anomaly detection, and graph generation) in various applications. Such temporal graphs exhibit heterogeneous transient dynamics, varying time intervals, and highly evolving node features throughout their evolution. Hence, incorporating long-range dependencies from the historical graph context plays a crucial role in accurately learning their temporal dynamics. In this paper, we develop a graph embedding model with uncertainty quantification, TransformerG2G, by exploiting the advanced transformer encoder to first learn intermediate node representations from its current state (t) and previous context (over timestamps [t–1,t–l], l is the length of context). Moreover, we employ two projection layers to generate lower-dimensional multivariate Gaussian distributions as each node's latent embedding at timestamp t. We consider diverse benchmarks with varying levels of "novelty" as measured by the TEA (Temporal Edge Appearance) plots. Here, our experiments demonstrate that the proposed TransformerG2G model outperforms conventional multi-step methods and our prior work (DynG2G) in terms of both link prediction accuracy and computational efficiency, especially for high degree of novelty. Furthermore, the learned time-dependent attention weights across multiple graph snapshots reveal the development of an automatic adaptive time stepping enabled by the transformer. Importantly, by examining the attention weights, we can uncover temporal dependencies, identify influential elements, and gain insights into the complex interactions within the graph structure. For example, we identified a strong correlation between attention weights and node degree at the various stages of the graph topology evolution.

97 MATHEMATICS AND COMPUTING↗

Study of nanodiamond photocathodes for MPGD-based detectors of single photons

The proposed new Electron–Ion Collider poses a technical and intellectual challenge for the detector design to accommodate the long-term diverse physics goals envisaged by the program. This requires a 4π detector system capable of reconstructing the energy and momentum of final state particles with high precision. The Electron-Ion Collider also requires identification of particles of different masses over a wide momentum range. A diverse spectrum of Particle IDentification detectors has been proposed. Of the four types of detectors for hadron identification, three are based on Ring Imaging Cherenkov Counter technologies, and one is realized by the Time of Flight method. The quest for a novel photocathode, sensitive in the far vacuum ultraviolet wavelength range and more robust than cesium iodide, motivated an R&D programme to explore nano-diamond (ND) based photocathodes, started by a collaboration between INFN and CNR Bari and INFN Trieste. Systematic measurements of the photoemission in different Ar:CH 4 and Ar:CO 2 gas mixtures with various types of ND powders and Hydrogenated ND (H-ND) powders are reported. A first study of the response of THGEMs coated with different photocathode materials is presented. Additionally, the progress of this R&D programme and the results obtained so far by these exploratory studies are described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Scalability analysis of heavy-duty gas turbines using data-driven machine learning

With the increasing integration of variable renewable energy sources into power systems, the role of flexible power generation technologies like gas turbines (GT) in rapid grid balancing remains crucial. This sustained importance underscores the need for scaled and precise modeling of GT to ensure effective integration within evolving energy frameworks. While physics-driven GT models integrate thermodynamics, fluid dynamics, and combustion principles, they often rely on approximate mathematical representations to accommodate scaling that may not capture the actual complex dynamics for GTs and inertial effects associated to GTs with different ratings. In this study, a data-driven model is proposed using machine learning (ML) techniques to conduct GT scalability analysis and performance evaluation with high accuracy. The ML model, trained on data from various operating conditions and performance parameters, aims to uncover intricate relationships and patterns, resembling GT characteristics at different scales (ratings). The model is developed to capture complex system interaction and to adapt to changing operational scenarios at different capacities, providing valuable insights of power system dynamics. In this study, the real-time digital simulator platform was employed to generate training data for the ML model and assess its dynamic characteristics. The ultimate objective was to develop a detailed modeling framework based on governing equations and data-driven ML capable of predicting key performance indicators, in thermal systems such as GTs, including power output, speed, fuel consumption, and exhaust temperature under diverse operating conditions at different scales. The developed ML framework demonstrated high accuracy, with mean relative errors for GT power prediction, reference speed, exhaust temperature, and compressor pressure ratio (CPR) parameters consistently below 0.1% across typical load fluctuation scenarios. Maximum deviations were limited to approximately 0.5 K for exhaust temperature and 0.009 for CPR, underscoring the model’s ability to replicating dynamic GT behavior with high precision. The adaptability of the ML model enables its application across diverse operational conditions and its extension to other thermal systems. By leveraging advanced ML techniques, this study presents a robust and scalable modeling framework that enhances GT simulation precision, facilitating improved integration into evolving power systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Learning from nature’s plant engineers: Hijacking metabolism and development beyond genetics

Plant metabolism underpins the food, fiber, and fuel that support our economy, driving strong interest in new strategies to rewire plant metabolism for emerging applications. While most synthetic biology efforts are reliant on genetic engineering, plants can be manipulated in many other ways that remain comparatively underexplored. Across nature, diverse organisms, including bacteria, fungi, and insects, have evolved sophisticated mechanisms to exploit plant metabolic richness, reshaping it for purposes that span from basic nutrition to the construction of complex, novel structures for shelters. These interspecies interactions and non-model systems represent unique manners in which plants can be reprogrammed or hijacked by other organisms, offering inspiration for novel approaches to engineering plant metabolism. By better understanding the basis of how organisms induce these remarkable transformations in plants, we can expand the conceptual boundaries of synthetic biology and reveal alternative routes to manipulating plants for the production of a diverse array of valuable compounds and materials. Deeper insight into these mechanisms will yield novel blueprints for rethinking the scope and breadth in which we can redesign plant metabolism across many applications.

Sarkiss, Anthony E. [University of California, Ber↗

PCP consensus protein/peptide alphavirus antigens stimulate broad spectrum neutralizing antibodies

Vaccines based on proteins and peptides may be safer and if calculated based on many sequences, more broad-spectrum than those designed based on single strains. Physicochemical Property Consensus (PCP con ) alphavirus (AV) antigens from the B-domain of the E2 envelope protein were designed, synthesized recombinantly and shown to be immunogenic (i.e. sera after inoculation detected the antigen in dotspots and ELISA). Antibodies in sera after inoculation with B-region antigens based on individual AV species (eastern or Venezuelan equine encephalitis (EEEV con , VEEV con ), or chikungunya (CHIKV con ) bound only their cognate protein, while those designed against multiple species (Mosaik con and EVC con ) recognized all three serotype specific antigens. The VEEV con and EEEV con sera only showed antiviral activity against their related strains (in plaque reduction neutralization assays (PRNT 50/80 ). Peptides designed to surface exposed areas of the E2-A-domain of CHIKV con were added to CHIKV con inocula to provide anti-CHIKV antibodies. EVC con , based on three different alphavirus species, combined with E2-A-domain peptides from AllAV con , a PCPcon of 24 diverse AV, generated broad spectrum, antiviral antibodies against VEEV, EEEV and CHIKV, AV with less than 35% amino acid identity to each other (>65% diversity). This is a promising start to a molecularly defined vaccine against all AV. A further study with these antigens can illuminate what areas are most important for a robust immune response, resistant to mutations in rapidly evolving viruses. The validated computational methods can also be used to design broad spectrum antigens against many other pathogen families.

59 BASIC BIOLOGICAL SCIENCES↗

The effects of protease, xylanase, and xylo-oligosaccharides on growth performance, nutrient utilization, short-chain fatty acids, and microbiota in Eimeria -challenged broiler chickens fed low-protein diet

A total of 392 Cobb 500 off-sex male broiler chicks were used in a 21-day experiment to study the effect of protease, xylanase, and xylo-oligosaccharides (XOS) on improving growth performance, nutrient utilization (ileal digestibility and total tract retention), gene expression of nutrient transporters, cecal short-chain fatty acids (SCFAs), and microbiota profile of broilers challenged with Eimeria spp. Chicks at 0-day old were allocated to 8 treatments in a 4 × 2 factorial arrangement: 1) corn-soybean meal diet with no enzyme (Con); 2) Con plus 0.2 g/kg protease alone (PRO); 3) Con plus 0.2 g/kg protease combined with 0.1 g/kg xylanase (PRO + XYL); or 4) Con plus 0.5 g/kg xylo-oligosaccharides (XOS); with or without Eimeria challenge. The 4 diets were formulated to be marginally low in crude protein (183 g/kg). Challenged groups were inoculated with a solution containing E. maxima, E. acervulina, and E. tenella oocysts on d 15. Eimeria depressed (P < 0.01) growth performance and nutrient utilization. Supplemental protease improved (P < 0.05) body weight gain and feed intake in the prechallenge phase (d 0-15) but had no effect during the infection period (d 15-21). There was no interaction between infection and feed supplementation for nutrient utilization. The supplementations of either PRO or XOS alone increased (P < 0.01) total tract retention of Ca and tended (P < 0.1) to improve total tract retention of N, P, AME, and AMEn. Eimeria decreased (P < 0.05) expressions of GLUT2, GLUT5, PepT1, ATP2B1, CaSR, Calbidin D28K, NPT2, and ZnT1 but increased (P < 0.01) expression of GLUT1. XOS supplementation increased (P < 0.05) ATP2B1 expression. Protease decreased (P < 0.05) isobutyrate concentration in unchallenged treatments but not in challenged treatments. Eimeria decreased (P < 0.01) cecal saccharolytic SCFAs acetate and propionate but increased (P < 0.01) branched-chain fatty acid isovalerate. The supplementation of PRO + XYL or XOS increased (P < 0.05) cecal butyrate or decreased cecal isobutyrate concentrations, respectively. PRO + XYL and XOS decreased cecal protein levels in unchallenged birds but not challenged ones. Eimeria challenge significantly (P < 0.05) decreased the microbial richness (Observed features) and diversity (Shannon index and phylogenetic diversity) and changed the microbial composition by reducing the abundance of certain bacteria, such as Ruminococcus torques, and increasing the abundance of others, such as Anaerostipes. In contrast, none of the additives had any significant effect on the cecal microbial composition. In conclusion, PRO or XOS supplementation individually improved nutrient utilization. All the additives decreased the cecal content of branched-chain fatty acids, consistent with decreased cecal N concentration, although the effects were more pronounced in unchallenged birds. In addition, none of the feed additives impacted the Eimeria-induced microbial perturbation.

60 APPLIED LIFE SCIENCES↗

What lies beneath: Vertical temperature heterogeneity in a Mediterranean woodland savanna

As the availability of satellite and airborne thermal infrared remote sensing (TIR-RS) data increases and their spatial, temporal, and spectral resolutions improve, researchers are finding diverse applications for TIR-RS measurements. TIR-RS is now commonly applied in regional- and continental-scale analyses, such as those focused on fire and surface energy balance. However, its application lags in plant physiology and ecology, for which a finer-scale understanding of plant canopy temperatures would be useful to elucidate plant water dynamics, for example. In particular, while methods to disaggregate TIR-RS pixels in horizontal space have advanced, possible vertical stratification of plant canopy temperature and its implications for understanding the correspondence between TIR-RS and finer-scale, field-based thermal measurements (e.g. made with a thermal camera) remain unexplored. Here, we use data from a thermal camera deployed concurrently with the recent ECOSTRESS mission to quantify vertical temperature gradients within tree canopies and temperatures of over- vs. under-story plants in a Mediterranean woodland savanna. We then leverage diverse ancillary data to maximize the geometric comparability of ECOSTRESS and thermal camera measurements, in order to assess the extent to which the two forms of thermal measurements correspond. Specifically, we ask: (1) What are the patterns of intra-canopy and over- vs. under-story vertical temperature in a Mediterranean woodland savanna?, and (2) How can vertically-resolved, but spatially-limited field-based temperature measurements be reconciled with spatially-extensive, but surface-only, temperature measurements of a space-borne remote sensor? Further, we found consistent patterns of vertical thermal heterogeneity both within tree canopies and between ecosystem over- and under-stories. The daytime difference between the top and bottom thirds of blue oak canopies was, on average, 0.48 ° C – and sometimes several times larger. Notably, canopy tops are cooler, likely associated with the under-story grass reaching daytime temperatures often exceeding over-story temperatures by 10° C. Given the consistency of the intra-canopy temperature gradients, we expected the ECOSTRESS sensor would be in better agreement with camera measurements of canopy tops than bulk canopies or canopy bottoms. However, within-canopy gradients were overwhelmed by other sources of disagreement between the measurements, in part associated with upscaling camera measurements across space. Overall, thermal camera and ECOSTRESS measurements were largely in agreement at night (pixel RMSE = 1.1°C), but they were more divergent during times of low (but >0 W/m2) and high incoming solar radiation (daytime pixel RMSE = 3.5°C).

54 ENVIRONMENTAL SCIENCES↗

Earth's record-high greenness and its attributions in 2020

Terrestrial vegetation is a crucial component of Earth's biosphere, regulating global carbon and water cycles and contributing to human welfare. Despite an overall greening trend, terrestrial vegetation exhibits a significant inter-annual variability. The mechanisms driving this variability, particularly those related to climatic and anthropogenic factors, remain poorly understood, which hampers our ability to project the long-term sustainability of ecosystem services. Here, in this work, by leveraging diverse remote sensing measurements, we pinpointed 2020 as a historic landmark, registering as the greenest year in modern satellite records from 2001 to 2020. Using ensemble machine learning and Earth system models, we found this exceptional greening primarily stemmed from consistent growth in boreal and temperate vegetation, attributed to rising CO 2 levels, climate warming, and reforestation efforts, alongside a transient tropical green-up linked to the enhanced rainfall. Contrary to expectations, the COVID-19 pandemic lockdowns had a limited impact on this global greening anomaly. Our findings highlight the resilience and dynamic nature of global vegetation in response to diverse climatic and anthropogenic influences, offering valuable insights for optimizing ecosystem management and informing climate mitigation strategies.

54 ENVIRONMENTAL SCIENCES↗

Leveraging transfer learning and leaf spectroscopy for leaf trait prediction with broad spatial, species, and temporal applicability

Accurate and reliable prediction of leaf traits is crucial for understanding plant adaptations to environmental variation, monitoring terrestrial ecosystems, and enhancing comprehension of functional diversity and ecosystem functioning. Currently, various approaches (e.g., statistical, physical models) have been developed to estimate leaf traits through hyperspectral remote sensing and leaf spectroscopy. However, the absence of high-performing, transferable, and stable models across various domains of space, plant functional types (PFTs) and seasons hinder our ability to quantify and comprehend spatiotemporal variations in leaf traits. This study proposes robust and highly transferable models for better predicting leaf traits with hyperspectral reflectance. Initially, three datasets were assembled, pairing common leaf traits — chlorophyll (Chla+b), carotenoids (Ccar), leaf mass per area (LAM), equivalent water thickness (EWT) — with leaf spectra measurements collected across diverse geographic locations in the U.S. and Europe, PFTs, and seasons. Measurements were acquired using spectroradiometers (e.g., ASD FieldSpec 3/4/Pro and SVC HR-1024i) with integrating spheres, leaf clips, and contact probes. Here, we then developed transfer learning-based hybrid models that incorporated the domain knowledge of radiative transfer models (RTMs) through pretraining processes and were well-constrained by fine-tuning with field measurements. Through comparison with other state-of-the-art statistical models, including partial-least squares regression (PLSR) and Gaussian Process Regression (GPR), as well as pure physical models, we found that the proposed transfer learning models achieved better predictive performance and higher transferability. Specifically, compared to other statistical models and pure RTMs, the transfer learning model exhibited higher coefficient of determination (R 2 ) values with range of 0.01 to 0.79, lower normalized root mean square error (NRMSE) with range of 0.06 % to 33.25 % in model performance. Additionally, the models exhibited improved transferability, with higher R 2 values range from 0.04 to 0.32, lower NRMSE range from 0.08 % to 30.81 %. The findings underscore that transfer learning models through integrating domain knowledge from RTMs and limited observations, can harness the advantages of both RTMs and statistical models and serve as a promising approach for effectively predicting leaf traits.

59 BASIC BIOLOGICAL SCIENCES↗

Laser ablation spectrometry for studies of uranium plasmas, reactor monitoring, and spent fuel safety

Nuclear security is one of the defining challenges of our time. Nuclear threats range from deliberate dispersal of radioactive material to contaminate the vital infrastructure to diversion and smuggling of special nuclear material for clandestine nuclear programs and nuclear terrorism, respectively. There is an associated need to develop and sustain the nuclear forensics capabilities, which requires the understanding of complex processes that occur in plasmas of nuclear materials. The area of nuclear safety has seen a resurgence of public interest, and there is a concomitant need to safely store used nuclear fuel and detect structural material failure in nuclear power systems, especially in innovative reactor designs envisioned for future adoption. Laser-produced plasmas are complicated extreme environments that can generate intense and rich, highly specific signatures of nuclear and radiological materials, which can then be explored in a wide range of applications. They include interdiction and rapid detection of nuclear materials, including their isotopic composition, detection over long distances, laboratory simulation of weapons effects, monitoring the condition of structural materials in dry cask storage containers, and novel instrumentation for nuclear power systems. We present a compilation of recent representative examples of the application of laser spectroscopy, and laser-induced breakdown spectroscopy in particular, to nuclear safety and security problems. A case is made that spectroscopic techniques based on laser-produced plasmas offer complementary, and sometimes unique, capabilities that motivate the continued exploration of their efficient production and understanding of the signatures they produce

(020.3260) Isotope shifts, (140.3440) Laser-induce↗

Artificial intelligence techniques for integrative structural biology of intrinsically disordered proteins

Here, we outline recent developments in artificial intelligence (AI) and machine learning (ML) techniques for integrative structural biology of intrinsically disordered proteins (IDP) ensembles. IDPs challenge the traditional protein structure-function paradigm by adapting their conformations in response to specific binding partners leading them to mediate diverse, and often complex cellular functions such as biological signaling, self-organization and compartmentalization. Obtaining mechanistic insights into their function can therefore be challenging for traditional structural determination techniques. Often, scientists have to rely on piecemeal evidence drawn from diverse experimental techniques to characterize their functional mechanisms. Multiscale simulations can help bridge critical knowledge gaps about IDP structure-function relationships - however, these techniques also face challenges in resolving emergent phenomena within IDP conformational ensembles. We posit that scalable statistical inference techniques can effectively integrate information gleaned from multiple experimental techniques as well as from simulations, thus providing access to atomistic details of these emergent phenomena.

59 BASIC BIOLOGICAL SCIENCES↗

Exposure pathways and bioaccumulation of per- and polyfluoroalkyl substances in freshwater aquatic ecosystems: Key considerations

We report that due to the bioaccumulative behavior, toxicity, and recalcitrance to degradation, per- and polyfluoroalkyl substances (PFAS) are a focus for many researchers investigating freshwater aquatic ecosystems. PFAS are a diverse set of chemicals that accumulate and transport quite differently in the environment depending on the length of their fluoroalkyl chains and their functional groups. This diversity in PFAS chemical characteristics combined with varying environmental factors also impact the bioaccumulation of these compounds in different organisms. In this review, we evaluate environmental factors (such as organic carbon, proteins, lipids, and dissolved cations) as well as PFAS characteristics (head group, chain-length, and concentration) that contribute to the significant variation seen in the literature of bioaccumulation metrics reported for organisms in aquatic ecosystems. Of the factors evaluated, it was found that PFAS concentration, dissolved organic matter, sediment organic matter, and biotransformation of precursor PFAS tended to significantly impact reported bioaccumulation metrics the most. Based on this review, it is highly suggested that future studies provide sufficient details of important environmental factors, specific organism traits/ behavior, and PFAS concentrations/compounds when reporting on bioaccumulation metrics to further fill data gaps and improve our understanding of PFAS in aquatic ecosystems.

54 ENVIRONMENTAL SCIENCES↗