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At least 73 records · Page 4

NGEE Arctic LANL Overview [Slides]

The Next-Generation Ecosystem Experiments (NGEE Arctic) project has a goal to "deliver a process-rich ecosystem model, extending from bedrock to the top of the vegetative canopy/atmospheric interface, in which the evolution of Arctic ecosystems in a changing climate can be modeled at the scale of a high resolution Earth System Model (ESM) grid cell." LANL works across multiple NGEE Arctic science questions, such as: Q1. How does the structure and organization of the landscape control permafrost evolution and associated carbon and nutrient fluxes in a changing climate? Q5. Where, when, and why will the Arctic become wetter or drier, and what are the implications for climate forcing? and Q6. What controls the vulnerability of Arctic ecosystems to disturbance, and how do disturbances alter the structure and function of these ecosystems? This report features LANL's research summaries.

54 ENVIRONMENTAL SCIENCES↗

Discrimination among semi-arid landscape endmembers using the Spectral Angle Mapper (SAM) algorithm

Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data were acquired during three consecutive seasons of the year (26 Sep. 1989, 22 Mar. 1990, and 7 Aug. 1990) over an area of the High Plains east of Greeley, Colorado. This region contains extensive eolian deposits in the form of stabilized dune complexes (small scale parabolic dunes superimposed on large scale longitudinal and parabolic dunes). Due to the dunes' large scale (2-10 km) and low relief (1-5 m), the scaling relationships that contribute to the evolution of this landscape are nearly impossible to understand without the use of remote sensing. Additionally, climate models indicate that the High Plains could be one of the first areas to experience changes in climate caused by either global warming or cooling. During the past 10,000 years there were at least three periods of extensive sand activity, followed by periods of landscape stability, as shown in the stratigraphic record of this area. Therefore, if the past is an indication of the future, the monitoring of this landscape and its sensitive ecosystem is important for early detection of regional and global climate change.

Yuhas, Roberta H.↗

Determination of semi-arid landscape endmembers and seasonal trends using convex geometry spectral unmixing techniques

Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data were acquired during three consecutive growing seasons (26 September 1989, 22 March 1990, and 7 August 1990) over an area of the High Plains east of Greeley, Colorado (40 deg 20 min N and 104 deg 16 min W). A repeat visit to assess vegetation at its peak growth was flown on 6 June 1993. This region contains extensive eolian deposits in the form of stabilized dune complexes (small scale parabolic dunes superimposed on large scale longitudinal and parabolic dunes). Due to the dunes' large scale (2-10 km) and low relief (1-5 m), the scaling and morphological relationships that contribute to the evolution of this landscape are nearly impossible to understand without the use of remote sensing. Additionally, this area and regions similarly situated could be the first to experience the effects caused by global climate change. During the past 10,000 years there were at least four periods of extensive sand activity due to climate change, followed by periods of landscape stability, as shown in the stratigraphic record of this area.

Yuhas, Roberta H.↗

Dating fractures using luminescence

Rock fracturing (cracking) is a universal process that drives and limits chemical degradation, sediment production and erosion, and deterioration of infrastructure. Despite extensive research gains in rock mechanics on one hand and geochronology on the other, there remains a glaring gap in our ability to understand the long term evolution of natural, in situ fractures. Here we develop a novel fracture exposure dating technique, grounded in modern advances in luminescence geochronology. We apply our new dating method to a granitic boulder from a glacial outwash terrace in California, US. We conclude that the longest, clast-splitting E-W fracture appeared shortly after the boulder's deposit, whereas the secondary N-S fracture appeared 5 ka after the deposition, approximately correlating with the Last Glacial Maximum and Younger Dryas periods of the region, respectively. However, dating of the third fracture (<< 50 µm width) which does not fully split the rock, is ambiguous due to negligible daylight penetration and poor determination of fracture width. The fracture dating method presented herein brings with it the potential to decipher relationships that are crucial for the interpretation and modeling of, for example, long-term landscape and atmospheric evolution relating rock weathering to climate change and erosion.

58 GEOSCIENCES↗

CompF2: Theoretical Calculations and Simulation Topical Group Report

This report summarizes the work of the Computational Frontier topical group on theoretical calculations and simulation for Snowmass 2021. We discuss the challenges, potential solutions, and needs facing six diverse but related topical areas that span the subject of theoretical calculations and simulation in high energy physics (HEP): cosmic calculations, particle accelerator modeling, detector simulation, event generators, perturbative calculations, and lattice QCD (quantum chromodynamics). The challenges arise from the next generations of HEP experiments, which will include more complex instruments, provide larger data volumes, and perform more precise measurements. Calculations and simulations will need to keep up with these increased requirements. The other aspect of the challenge is the evolution of computing landscape away from general-purpose computing on CPUs and toward special-purpose accelerators and coprocessors such as GPUs and FPGAs. These newer devices can provide substantial improvements for certain categories of algorithms, at the expense of more specialized programming and memory and data access patterns.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Increased Arctic NO3− Availability as a Hydrogeomorphic Consequence of Permafrost Degradation and Landscape Drying

Climate-driven permafrost thaw alters the strongly coupled carbon and nitrogen cycles within the Arctic tundra, influencing the availability of limiting nutrients including nitrate (NO3−). Researchers have identified two primary mechanisms that increase nitrogen and NO3− availability within permafrost soils: (1) the ‘frozen feast’, where previously frozen organic material becomes available as it thaws, and (2) ‘shrubification’, where expansion of nitrogen-fixing shrubs promotes increased soil nitrogen. Through the synthesis of original and previously published observational data, and the application of multiple geospatial approaches, this study investigates and highlights a third mechanism that increases NO3− availability: the hydrogeomorphic evolution of polygonal permafrost landscapes. Permafrost thaw drives changes in microtopography, increasing the drainage of topographic highs, thus increasing oxic conditions that promote NO3− production and accumulation. We extrapolate relationships between NO3− and soil moisture in elevated topographic features within our study area and the broader Alaskan Coastal Plain and investigate potential changes in NO3− availability in response to possible hydrogeomorphic evolution scenarios of permafrost landscapes. These approximations indicate that such changes could increase Arctic tundra NO3− availability by ~250–1000%. Thus, hydrogeomorphic changes that accompany continued permafrost degradation in polygonal permafrost landscapes will substantially increase soil pore water NO3− availability and boost future fertilization and productivity in the Arctic.

54 ENVIRONMENTAL SCIENCES↗

Permafrost Thaw, Uneven Subsidence and Projected Drying of Ice-wedge Polygon Tundra: Modeling Archive

This dataset is a model archive of the paper Permafrost Thaw, Uneven Subsidence and Projected Drying of Ice-wedge Polygon Tundra (in prep) to support a modeling study investigating how projected increases in Arctic temperature and precipitation will jointly influence hydrologic conditions in ice-rich tundra landscapes. With this dataset, this study is to address the research question: Will Arctic tundra landscapes become wetter or drier with increasing precipitation and temperature in the future when thaw-induced ground subsidence and associated microtopographic evolution are represented? The simulations focus on ice-wedge polygon tundra, a widespread form of ice-rich permafrost terrain that is highly sensitive to thaw-driven landscape change. This dataset contains model input and output data for four study watersheds in Alaska: Anaktuvuk, Utqiagvik (formerly Barrow), Brooks Foothills, and Prudhoe Bay. Simulations were performed using the Advanced Terrestrial Simulator (ATS, v1.5), a physics-rich integrated surface–subsurface hydrologic model. For each watershed, ten modeling cases were performed representing two landscape evolution conditions (with subsidence and without subsidence) combined with five climate forcing scenarios derived from Shared Socioeconomic Pathways (SSP5, SSP5 with precipitation trend, SSP2, SSP2 with precipitation trend, and SSP2 with double precipitation trend). Particularly, for each watershed under the forcing SSP2 with precipitation trend, there are two additional simulations considering spatially heterogeneous subsidence distributions: one assumes randomly distributed scaling and the other includes elevation dependent distribution scaling. These simulations span 1980–2099 and include spin-up runs (1980–2009) followed by transient projections (2010–2099). To facilitate reproducibility of simulations, all datasets are organized by watershed. For each study watershed, the dataset contains: (1) Pre-partitioned mesh files for 32-core modeling (.par.32.XX), located in EACH_WATERSHED/mesh/basin; and also a non-partitioned mesh file (.exo) located in EACH_WATERSHED/mesh; (2) Climate forcings corresponding to the five SSP scenarios (.h5), located in EACH_WATERSHED/data; (3) Final states (.h5) from column spin-up modeling used to initialize historical watershed-scale spin-up runs from 1980 to 2009, located in EACH_WATERSHED/PreSpinupHistorical; (4) Final states (.h5) of historical watershed-scale spin-up runs from 1980 to 2009 used to initialize projection runs, located in EACH_WATERSHED/Spinup_daymetERA5; (5) ATS modeling input files (.xml), located in EACH_WATERSHED/EACH_SIMULATION_SCENARIO/inputfiles; (6) ATS modeling output files (.dat), located in in EACH_WATERSHED/EACH_SIMULATION_SCENARIO/combined_obs; (7) For the Brooks Foothills watershed, additional spatial model outputs are provided (.h5) for selected years (2033 and 2093) used to generate spatial figures in this study, located in Brooksfoothills/EACH_SIMULATION_SCENARIO/results-WITH/WITHOUT_SUBSIDENCE-year2033/2093. All data files with suffix .h5 can be accessible through Python h5py, and all data files with suffix of .dat can be imported by Python pandas. Mesh file with .exo can be visualized through Paraview or read by Python netCDF. The Next-Generation Ecosystem Experiments in the Arctic (NGEE Arctic) project is a research effort to reduce uncertainty in the Department of Energy’s Energy Exascale Earth System Model (E3SM) by developing a predictive understanding of Arctic tundra ecosystems underlain by permafrost and to quantify feedbacks from the Arctic tundra to the Earth system. NGEE Arctic is supported by the Department of Energy's Office of Biological and Environmental Research. Over Phases 1–3, observations made by the NGEE Arctic team across a gradient of permafrost landscapes in Arctic Alaska improved the representation of tundra processes in the land surface component of E3SM (the E3SM Land Model, ELM). Model improvements emphasized unique aspects of permafrost environments and explored reductions in model complexity while retaining predictive power. The Arctic-informed ELM developed by NGEE Arctic has been used to make novel predictions on processes ranging from permafrost thaw to soil biogeochemical cycling to Earth system feedbacks associated with the unique characteristics of tundra plants. In Phase 4, the NGEE Arctic team is evaluating our new predictive understanding under novel conditions across the Arctic domain. In collaboration with partners at long-term pan-Arctic research sites we are examining whether an Arctic-informed ELM can faithfully simulate interactions among surface and subsurface processes at site, regional, and pan-Arctic scales. In turn, we are using variety of tools to dynamically extend and evaluate ELM inference, with an emphasis on data synthesis and pan-Arctic model evaluation, reintegration of code with an evolving E3SM, scaling across heterogeneous Arctic landscapes, and the appropriate representation of the impacts of increasingly frequent Arctic disturbances.

EARTH SCIENCE > ATMOSPHERE > PRECIPITATION↗

Long‐term growth and persistence of granitic inselbergs in a semi‐arid cratonic landscape

Granitic inselbergs are enduring landforms that punctuate planation surfaces in tectonically stable settings, yet the mechanisms and timescales of their persistence remain debated. Here, in this study, we present a multinuclide cosmogenic dataset ( 10 Be, 26 Al and 21 Ne) from bedrock, fluvial sediments and planation surfaces in the semi-arid Central Ceará Domain, north-eastern Brazil, to quantify denudation rates and reconstruct the long-term dynamics of residual relief formation. This triple-nuclide approach enables independent validation of denudation contrasts and long-term exposure histories, providing quantitative constraints on inselberg evolution that a single-nuclide approach could not resolve. Bedrock denudation rates (1–4 m Myr −1 ) are systematically lower than basin-wide rates (8–14 m Myr −1 ), revealing a regional pattern of vertical differential denudation. When combined with summit elevations and surface exposure ages of up to 5 Myr, these contrasts suggest that cumulative relief growth has been operating over timescales of tens of millions of years (1–57 Myr). Morphological and structural observations further indicate localized mass wasting and heterogeneous erosion styles, modulated by rock fabric and joint density. Cosmogenic nuclide inventories in detrital sediments reveal partial reworking from older sediment stocks, including surface pebbles with exposure ages up to 5 Myr, which record multistage of burial and re-exposure histories and reflect episodic remobilization in low-connectivity, semi-arid catchments. Rather than static relicts of ancient surfaces, inselbergs in this cratonic setting emerge as dynamic landforms actively sustained by slow but persistent differential denudation. These results provide new constraints on long-term cratonic landscape evolution and underscore the interplay between lithological resistance, structural inheritance and sediment transfer processes in sustaining topographic relief. They also call for a critical reassessment of classical inselberg models, suggesting that hybrid mechanisms, rather than single-process paradigms, more accurately capture the complexity of residual landform development in cratonic interiors.

Cosmogenic nuclides↗

Data Repository for Power system Open models With Evolving Resources (DR POWER) (Final Scientific/Technical Report)

Pacific Northwest National Laboratory (PNNL) and the National Rural Electric Cooperative Association (NRECA) created a Data Repository for Power system Open models With Evolving Resources (DR POWER) to establish, curate, and evolve open-access power grid models and scenarios, and measurements and observations, collectively referred to as datasets. Existing open-access datasets are inadequate (too small and not representative of the complexity of the modern grid, and scattered all over the world wide web) for the investigation and benchmarking of the advanced optimization methods needed for next-generation grids. Open-access datasets are static and inadequate in other aspects: they do not provide format transformation tools; there is missing information needed for advanced applications; hard to cite; no model evolution history; difficult to update current collections; and little to no community involvement and feedback. Overall, the current landscape is hindering model evolution and benchmarking standards needed for transformational approaches to be developed, tested, and accepted by the power modeling community.

24 POWER TRANSMISSION AND DISTRIBUTION↗

LevSeq: Rapid Generation of Sequence-Function Data for Directed Evolution and Machine Learning

Sequence-function data provides valuable information about the protein functional landscape but is rarely obtained during directed evolution campaigns. Here, we present Long-read every variant Sequencing (LevSeq), a pipeline that combines a dual barcoding strategy with nanopore sequencing to rapidly generate sequence-function data for entire protein-coding genes. LevSeq integrates into existing protein engineering workflows and comes with open-source software for data analysis and visualization. The pipeline facilitates data-driven protein engineering by consolidating sequence-function data to inform directed evolution and provide the requisite data for machine learning-guided protein engineering (MLPE). LevSeq enables quality control of mutagenesis libraries prior to screening, which reduces time and resource costs. Simulation studies demonstrate LevSeq’s ability to accurately detect variants under various experimental conditions. Lastly, we show LevSeq’s utility in engineering protoglobins for new-to-nature chemistry. Widespread adoption of LevSeq and sharing of the data will enhance our understanding of protein sequence-function landscapes and empower data-driven directed evolution.

59 BASIC BIOLOGICAL SCIENCES↗

Effects of Bedrock Landsliding on Cosmogenically Determined Erosion Rates

The successful quantification of long-term erosion rates underpins our understanding of landscape. formation, the topographic evolution of mountain ranges, and the mass balance within active orogens. The measurement of in situ-produced cosmogenic radionuclides (CRNs) in fluvial and alluvial sediments is perhaps the method with the greatest ability to provide such long-term erosion rates. In active orogens, however, deep-seated bedrock landsliding is an important erosional process, the effect of which on CRN-derived erosion rates is largely unquantified. We present a numerical simulation of cosmogenic nuclide production and distribution in landslide-dominated catchments to address the effect of bedrock landsliding on cosmogenic erosion rates in actively eroding landscapes. Results of the simulation indicate that the temporal stability of erosion rates determined from CRN concentrations in sediment decreases with increased ratios of landsliding to sediment detachment rates within a given catchment area, and that larger catchment areas must be sampled with increased frequency of landsliding in order to accurately evaluate long-term erosion rates. In addition, results of this simulation suggest that sediment sampling for CRNs is the appropriate method for determining long-term erosion rates in regions dominated by mass-wasting processes, while bedrock surface sampling for CRNs is generally an ineffective means of determining long-term erosion rates. Response times of CRN concentrations to changes in erosion rate indicate that climatically driven cycles of erosion may be detected relatively quickly after such changes occur, but that complete equilibration of CRN concentrations to new erosional conditions may take tens of thousands of years. Simulation results of CRN erosion rates are compared with a new, rich dataset of CRN concentrations from the Nepalese Himalaya, supporting conclusions drawn from the simulation.

Niemi, Nathan↗

Models of dislocation glide and strengthening mechanisms in bcc complex concentrated alloys

Abstract The mechanical response of complex concentrated alloys (CCAs) deviates from that of their pure and dilute counterparts due to the introduction of a combinatorially sized chemical concentration dimension. Compositional fluctuations constantly alter the energy landscape over which dislocations move, leading to line roughness and the appearance of defects such as kinks and jogs under stress and temperature conditions where they would ordinarily not exist in pure metals and dilute alloys. The presence of such chemical defects gives rise to atomic-level mechanisms that fundamentally change how CCAs deform plastically at meso- and macroscales. In this article, we provide a review of recent advances in modeling dislocation glide processes in CCAs, including atomistic simulations of dislocation glide using molecular dynamics, kinetic Monte Carlo simulations of edge and screw dislocation motion in refractory CCAs, and phase-field models of dislocation evolution over complex energy landscapes. We also discuss pathways to develop comprehensive simulation methodologies that connect an atomic-level description of the compositional complexity of CCAs with their mesoscopic dislocation-mediated plastic response with an eye toward improved design of CCA with superior mechanical response. Graphical abstract

36 MATERIALS SCIENCE↗

Femtosecond control of phonon dynamics near a magnetic order critical point

The spin-phonon interaction in spin density wave (SDW) systems often determines the free energy landscape that drives the evolution of the system. When a passing energy flux, such as photoexcitation, drives a crystalline system far from equilibrium, the resulting lattice displacement generates transient vibrational states. Manipulating intermediate vibrational states in the vicinity of the critical point, where the SDW order parameter changes dramatically, would then allow dynamical control over functional properties. Here we combine double photoexcitation with an X-ray free-electron laser (XFEL) probe to control and detect the lifetime and magnitude of the intermediate vibrational state near the critical point of the SDW in chromium. We apply Landau theory to identify the mechanism of control as a repeated partial quench and sub picosecond recovery of the SDW. Our results showcase the capabilities to influence and monitor quantum states by combining multiple optical photoexcitations with an XFEL probe. They open new avenues for manipulating and researching the behaviour of photoexcited states in charge and spin order systems near the critical point.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Nickase fidelity drives EvolvR-mediated diversification in mammalian cells

Abstract In vivo genetic diversifiers have previously enabled efficient searches of genetic variant fitness landscapes for continuous directed evolution. However, existing genomic diversification modalities for mammalian genomic loci exclusively rely on deaminases to generate transition mutations within target loci, forfeiting access to most missense mutations. Here, we engineer CRISPR-guided error-prone DNA polymerases (EvolvR) to diversify all four nucleotides within genomic loci in mammalian cells. We demonstrate that EvolvR generates both transition and transversion mutations throughout a mutation window of at least 40 bp and implement EvolvR to evolve previously unreported drug-resistantMAP2K1variants via substitutions not achievable with deaminases. Moreover, we discover that the nickase’s mismatch tolerance limits EvolvR’s mutation window and substitution biases in a gRNA-specific fashion. To compensate for gRNA-to-gRNA variability in mutagenesis, we maximize the number of gRNA target sequences by incorporating a PAM-flexible nickase into EvolvR. Finally, we find a strong correlation between predicted free energy changes underlying R-loop formation and EvolvR’s performance using a given gRNA. The EvolvR system diversifies all four nucleotides to enable the evolution of mammalian cells, while nuclease and gRNA-specific properties underlying nickase fidelity can be engineered to further enhance EvolvR’s mutation rates.

Science & Technology - Other Topics↗

Dosage optimization for reducing tumor burden using a phenotype-structured population model with a drug-resistance continuum

Abstract Drug resistance is a significant obstacle to effective cancer treatment. To gain insights into how drug resistance develops, we adopted a concept called fitness landscape and employed a phenotype-structured population model by fitting to a set of experimental data on a drug used for ovarian cancer, olaparib. Our modeling approach allowed us to understand how a drug affects the fitness landscape and track the evolution of a population of cancer cells structured with a spectrum of drug resistance. We also incorporated pharmacokinetic (PK) modeling to identify the optimal dosages of the drug that could lead to long-term tumor reduction. We derived a formula that indicates that maximizing variation in plasma drug concentration over a dosing interval could be important in reducing drug resistance. Our findings suggest that it may be possible to achieve better treatment outcomes with a drug dose lower than the levels recommended by the drug label. Acknowledging the current limitations of our work, we believe that our approach, which combines modeling of both PK and drug resistance evolution, could contribute to a new direction for better designing drug treatment regimens to improve cancer treatment.

Life Sciences & Biomedicine - Other Topics↗

CSPlib

This computational singular perturbation library (CSPlib) software is useful for analysis of chemical kinetic systems. The code is used to analyze and describe the dynamical landscape underlying the time evolution of a chemical system. Given a database of state vectors, it allows the analysis of the source term and Jacobian matrix of the chemical system, the identification and decoupling of fast and slow processes, and the analysis of cause-and-effect relationships in the coupled system dynamics. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-2391 O

Najm, HabibN.↗

OLCF’s Advanced Computing Ecosystem (ACE): FY25 Update for Ongoing Efforts

The advent of widespread use of artificial intelligence (AI) and machine learning (ML) models in science, coupled with fast data production rates of scientific instruments strain the traditional batch-oriented high-performance computing (HPC) environment. As scientific exploration continues to require more data and faster processing and analysis, new emerging technologies and capabilities to enable cross-facility and time-sensitive workflows are required for seamless integration of HPC and experimental facilities. The Advanced Computing Ecosystem (ACE) is a strategic initiative within the Oak Ridge Leadership Computing Facility (OLCF) established in 2024 to support the development of cutting-edge technologies to advance computational research and infrastructure at OLCF and across the Department of Energy (DOE). Several DOE initiatives are spearheading the evolution of the scientific landscape by blurring facility boundaries and connecting the user facilities to advance scientific capabilities and ensure energy dominance. The DOE Integrated Research Infrastructure (IRI) program is one example that is laying a foundation to support complex cross-facility workflows. The IRI program aims to integrate diverse computational resources, data infrastructures, and scientific instruments to facilitate collaboration and accelerate scientific discovery. The Interconnected Science Ecosystem (INTERSECT) initiative at Oak Ridge National Laboratory (ORNL) is another example that aims to revolutionize scientific research through AI-driven, interconnected autonomous laboratories and research facilities. Finally, the American Science Cloud (AmSC), recently announced in the “One Big Beautiful Bill”, aims to leverage prior infrastructure efforts of the IRI and automation and AI efforts of INTERSECT (and others) to build a federated, AI-augmented AmSC platform to unify the DOE’s computing, experimental, and data resources to catalyze scientific innovation.

97 MATHEMATICS AND COMPUTING↗