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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

North Atlantic Simulations in Coordinated Ocean-Ice Reference Experiments Phase II (CORE-II). Part I: Mean States

Simulation characteristics from eighteen global ocean-sea-ice coupled models are presented with a focus on the mean Atlantic meridional overturning circulation (AMOC) and other related fields in the North Atlantic. These experiments use inter-annually varying atmospheric forcing data sets for the 60-year period from 1948 to 2007 and are performed as contributions to the second phase of the Coordinated Oceanice Reference Experiments (CORE-II). The protocol for conducting such CORE-II experiments is summarized. Despite using the same atmospheric forcing, the solutions show significant differences. As most models also differ from available observations, biases in the Labrador Sea region in upper-ocean potential temperature and salinity distributions, mixed layer depths, and sea-ice cover are identified as contributors to differences in AMOC. These differences in the solutions do not suggest an obvious grouping of the models based on their ocean model lineage, their vertical coordinate representations, or surface salinity restoring strengths. Thus, the solution differences among the models are attributed primarily to use of different subgrid scale parameterizations and parameter choices as well as to differences in vertical and horizontal grid resolutions in the ocean models. Use of a wide variety of sea-ice models with diverse snow and sea-ice albedo treatments also contributes to these differences. Based on the diagnostics considered, the majority of the models appear suitable for use in studies involving the North Atlantic, but some models require dedicated development effort. atmospheric forcing atmospheric temperatures

ocean model comparisons↗
DOE OSTI2026

Data Fusion for the Development of a Multimodal Freight Transload Facilities Dataset in the U.S.

To withstand the growing demand of commodity volume and its strain on the transportation infrastructure, it is necessary to identify the flow of commodities by route and mode. However, a national multimodal freight routing model does not exist for the U.S. The development of such model requires multiple building blocks, such as virtual representations of roadway, railway, and waterway networks, transload facilities (TFs), and access/egress links. Most of these blocks have a robust database in the U.S., except for the TFs. Here, this paper presents the fusion of dispersed and heterogeneous representations of multimodal TFs into a single, comprehensive, geospatial freight TF dataset. The TF dataset is derived from several sources, including the U.S. Army Corps of Engineers Master Docks Plus, the National Transportation Atlas Database, the Intermodal Association of North America, industry publications, and other public information. First, individual datasets were queried and reconciled. A geocoding/reverse geocoding process was applied to get the best street address and latitude/longitude location for each terminal. Then, duplicate terminals were identified by a fuzzy match algorithm based on terminal name and location, and removed. Validation was performed by visual inspection of random facilities. The main contributions of this work are: a publicly available version of the TF dataset, including facility location and multimodal transfer capability of 9,003 facilities, and an enterprise-version with the same facilities but including commodity handling capabilities. The main purpose of developing the TF dataset is to inform multimodal routing algorithms. The proposed TF dataset allows for credibly modeling the multimodal transfer of commodities within shipment routes.

Commodity Routing↗
NASA NTRS2015

Using Satellite Observations to Evaluate the AeroCOM Volcanic Emissions Inventory and the Dispersal of Volcanic SO2 Clouds in MERRA

Simulation of volcanic emissions in climate models requires information that describes the eruption of the emissions into the atmosphere. While the total amount of gases and aerosols released from a volcanic eruption can be readily estimated from satellite observations, information about the source parameters, like injection altitude, eruption time and duration, is often not directly known. The AeroCOM volcanic emissions inventory provides estimates of eruption source parameters and has been used to initialize volcanic emissions in reanalysis projects, like MERRA. The AeroCOM volcanic emission inventory provides an eruptions daily SO2 flux and plume top altitude, yet an eruption can be very short lived, lasting only a few hours, and emit clouds at multiple altitudes. Case studies comparing the satellite observed dispersal of volcanic SO2 clouds to simulations in MERRA have shown mixed results. Some cases show good agreement with observations Okmok (2008), while for other eruptions the observed initial SO2 mass is half of that in the simulations, Sierra Negra (2005). In other cases, the initial SO2 amount agrees with the observations but shows very different dispersal rates, Soufriere Hills (2006). In the aviation hazards community, deriving accurate source terms is crucial for monitoring and short-term forecasting (24-h) of volcanic clouds. Back trajectory methods have been developed which use satellite observations and transport models to estimate the injection altitude, eruption time, and eruption duration of observed volcanic clouds. These methods can provide eruption timing estimates on a 2-hour temporal resolution and estimate the altitude and depth of a volcanic cloud. To better understand the differences between MERRA simulations and volcanic SO2 observations, back trajectory methods are used to estimate the source term parameters for a few volcanic eruptions and compared to their corresponding entry in the AeroCOM volcanic emission inventory. The nature of these mixed results is discussed with respect to the source term estimates.

OMI SO2↗
NASA NTRS2003

Fractals and Spatial Methods for Mining Remote Sensing Imagery

The rapid increase in digital remote sensing and GIS data raises a critical problem -- how can such an enormous amount of data be handled and analyzed so that useful information can be derived quickly? Efficient handling and analysis of large spatial data sets is central to environmental research, particularly in global change studies that employ time series. Advances in large-scale environmental monitoring and modeling require not only high-quality data, but also reliable tools to analyze the various types of data. A major difficulty facing geographers and environmental scientists in environmental assessment and monitoring is that spatial analytical tools are not easily accessible. Although many spatial techniques have been described recently in the literature, they are typically presented in an analytical form and are difficult to transform to a numerical algorithm. Moreover, these spatial techniques are not necessarily designed for remote sensing and GIS applications, and research must be conducted to examine their applicability and effectiveness in different types of environmental applications. This poses a chicken-and-egg problem: on one hand we need more research to examine the usability of the newer techniques and tools, yet on the other hand, this type of research is difficult to conduct if the tools to be explored are not accessible. Another problem that is fundamental to environmental research are issues related to spatial scale. The scale issue is especially acute in the context of global change studies because of the need to integrate remote-sensing and other spatial data that are collected at different scales and resolutions. Extrapolation of results across broad spatial scales remains the most difficult problem in global environmental research. There is a need for basic characterization of the effects of scale on image data, and the techniques used to measure these effects must be developed and implemented to allow for a multiple scale assessment of the data before any useful process-oriented modeling involving scale-dependent data can be conducted. Through the support of research grants from NASA, we have developed a software module called ICAMS (Image Characterization And Modeling System) to address the need to develop innovative spatial techniques and make them available to the broader scientific communities. ICAMS provides new spatial techniques, such as fractal analysis, geostatistical functions, and multiscale analysis that are not easily available in commercial GIS/image processing software. By bundling newer spatial methods in a user-friendly software module, researchers can begin to test and experiment with the new spatial analysis methods and they can gauge scale effects using a variety of remote sensing imagery. In the following, we describe briefly the development of ICAMS and present application examples.

Lam, Nina↗
NASA NTRS1994

Acceleration of electrons and ions by strong lower-hybrid turbulence in solar flares

One of the outstanding problems in solar flare theory is how to explain the 10-20 keV and greater hard x-ray emissions by a thick target bremsstrahlung model. The model requires the acceleration mechanism to accelerate approximately 10(exp 35) electrons sec(exp -l) with comparable energies, without producing a large return current which persists for long time scales after the beam ceases to exist due to Lenz's law, thereby, producing a self-magnetic field of order a few mega-Gauss. In this paper, we investigate particle acceleration resulting from the relaxation of unstable ion ring distributions, producing strong wave activity at the lower hybrid frequency. It is shown that strong lower hybrid wave turbulence collapses in configuration space producing density cavities containing intense electrostatic lower hybrid wave activity. The collapse of these intense nonlinear wave packets saturate by particle acceleration producing energetic electron and ion tails. There are several mechanisms whereby unstable ion distributions could be formed in the solar atmosphere, including reflection at perpendicular shocks, tearing modes, and loss cone depletion. Numerical simulations of ion ring relaxation processes, obtained using a 2 1/2-D fully electromagnetic, relativistic particle in cell code are discussed. We apply the results to the problem of explaining energetic particle production in solar flares. The results show the simultaneous acceleration of both electrons and ions to very high energies: electrons are accelerated to energies in the range 10-500 keV, while ions are accelerated to energies of the order of MeVs, giving rise to x-ray emission and gamma-ray emission respectively. Our simulations also show wave generation at the electron cyclotron frequency. We suggest that these waves are the solar millisecond radio spikes. The strong turbulence collapse process leads to a highly filamented plasma producing many localized regions for particle acceleration and resulting in approximately 10(exp 17) electron 'beamlets' of width approximately equal to 10 lambda sub De which eliminates the production of large magnetic fields. In this paper, we demonstrate that the model produces an energetic electron spectrum with the right flux to account for the hard x-ray observations.

Spicer, D. S.↗
DOE OSTI2024

Concurrent Inter-Model Spread of Boreal Winter Westerly Jet Meridional Positions Between the Northern and Southern Hemispheres in CMIP6 Models

Here, this study investigates the inter-model spread of climatological extratropical westerly jets in boreal winter, using the historical simulation of 52 Coupled Model Intercomparison Project phase 6 (CMIP6) models from 1851 to 2014. The results show that there is a substantial spread in the latitude of the upper-tropospheric westerly jet across models, characterised by large inter-model standard deviations to both the poleward and equatorward sides of the jet axis, although the multi-model ensemble mean (MME) performs well in simulating meridional position of westerly jets. Furthermore, we detect the consistency of inter-model jet position spread between the Northern and Southern Hemispheres, based on the inter-model empirical orthogonal function (EOF) decomposition and correlation of regional-averaged zonal winds. Specifically, the models that simulate the westerly jets poleward/equatorward relative to the MME position in one hemisphere also tend to simulate the jets poleward/equatorward in the other hemisphere. Accordingly, we define a global jet spread index to depict the concurrence of jet shift in the two hemispheres. The results of inter-model regression analyses based on this index indicate that the models positioning the jets poleward than the MME tend to simulate a wider Hadley Cell, a poleward-shifted Ferrel Cell in the Southern Hemisphere, enhanced precipitation in the subtropics and suppressed precipitation in the tropics, and warmer sea surface temperatures in the subtropics and mid-latitudes. The present results suggest that improving the simulation of jet positions in climate models requires a comprehensive consideration of thermal states in the tropics and subtropics/mid latitudes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Mapping Philadelphia's Floodscape: A 35‐Year Analysis of Coastal Urban Flood Hazards and Drivers

Low-lying coastal urban cities face significant flooding risks from river flooding (fluvial), storm surges and high tides (coastal), and intense local rainfall (pluvial). Accurately assessing these hazards requires modeling frameworks capable of capturing both the individual and combined effects of multiple flood drivers, as well as the diversity of flood scenarios that can arise from their interactions. In this study, we implemented a physics-based, high-resolution modeling approach to assess flood hazards in Philadelphia, PA, a coastal city exemplifying multi-driver flood risks over multiple decades (1985–2019), by simulating a wide range of flood events at a 10-m resolution. By integrating watershed, coastal, and urban flood models, we explicitly resolved the interaction between fluvial, pluvial, and coastal processes across the city. From these simulations, we identified flood hazard hotspots and systematically attributed the primary drivers of flooding for each event. The results suggested that 44% of Philadelphia's flood events were compound floods, primarily driven by fluvial-surge and fluvial-pluvial combinations. Notably, 77% of these events involved fluvial flooding, either as a single flood driver or in combination with other drivers, underscoring the dominant role of riverine processes in the city's flood hazard. Overall, this study demonstrates the value of a comprehensive, process-based approach for urban flood hazard assessment and highlights the importance of considering the full spectrum of flood scenarios to inform targeted and adaptive flood management strategies in coastal cities.

Compound flooding↗
DOE OSTI2025

Integration of multiple coinflip devices for high-quality random sampling

Artificial intelligence, scientific computing, and probabilistic computing use random sampling to approximate solutions to various problems, with larger models requiring a substantial quantity of random numbers. To generate the required vast quantity of random numbers at high rates, we explore so-called “coinflip” devices, which are stochastic microelectronic devices ideally capable of independently generating random bits with a tunable weight at a high rate. However, coinflip devices are inherently analog and demonstrate nonidealities, like temperature dependence and drift, that can introduce determinism into the outputs. We present important considerations for building systems of multiple coinflip devices to produce high-quality bitstreams with low error and little dependency on previous bits. Using tunnel diodes as coinflip devices, we implement a control loop to adapt to temperature dependence and generate fair bitstreams with each device. While this can lead to dependencies between bits in a single bitstream, we demonstrate that combining results generated in parallel with individual tunnel diodes can produce fair and unpredictable bitstreams. The suitability of these bitstreams for use in probabilistic computing is then demonstrated through a Monte Carlo approximation of π.

Taylor, Brady Garland [Sandia National Laboratorie↗
DOE OSTI2024

Barium stars as tracers of s -process nucleosynthesis in AGB stars

Barium (Ba) stars help to verify asymptotic giant branch (AGB) star nucleosynthesis models since they experienced pollution from an AGB binary companion and thus their spectra carry the signatures of the slow neutron capture process (s process). For a large number (180) of Ba stars, we searched for AGB stellar models that match the observed abundance patterns. We aim to uncover any systematic deviations of the sample abundances from the predictions of the nucleosynthesis models. We employed three machine learning algorithms as classifiers: a Random Forest method, developed for this work, and the two classifiers used in our previous study. Compared to that work, we also expanded our observational sample with 11 Ba stars available in the supersolar metallicity range. We studied the statistical behaviour of the different s-process elements in the observational sample to investigate if the AGB models systematically under- or overpredict the abundances observed in the Ba stars and show the results in the form of violin plots of the residuals between spectroscopic abundances and model predictions. We inspected the correlations between the observed [Fe/H], the s-process elemental abundances, and the residuals. We employed the [Zr/Fe] and [Nb/Fe] abundances as a thermometer to constrain the operational temperature that rules the production of these elements in the sample stars, assuming a steady-state s process. We also investigated the mass distribution of the identified polluter AGB stars and the behaviour of the δ parameter, which describes the fraction of accreted AGB material relative to the Ba star envelope. We find a significant trend in the residuals that implies an underproduction of the elements just after the first s-process peak (Nb, Mo, and Ru) in the models relative to the observations. This may originate from a neutron-capture process (e.g. the intermediate neutron-capture process, i process) not yet included in the AGB models of metallicity from solar to roughly 1/5 solar, corresponding to the range of the Ba stars. Correlations are found between the residuals of these peculiar elements, suggesting a common origin for the deviations from the models. In addition, there is a weak metallicity dependence of the residuals of these elements. The s-process temperatures derived with the [Zr/Fe] – [Nb/Fe] thermometer have an unrealistic value for the majority of our stars. The most likely explanation is that at least a fraction of these elements are not produced in a steady-state s process, and instead may be due to processes not included in the AGB models. The mass distribution of the identified models confirms that our sample of Ba stars was polluted by low-mass AGB stars (< 4 M ⊙ ). Most of the matching AGB models require low accreted mass, but a few systems with high accreted mass are needed to explain the observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

An implicit-explicit time splitting strategy for the far SOL plasma fluid model with DG-FEM discretization

We consider a far scrape-off layer (SOL) plasma fluid model of ions that is governed by a Braginskiitype model: a one-dimensional, nonlinear system of advection-diffusion equations coupled with a diffusion equation for neutral particles. Our motivation for studying this system arises from the coupling between the edge plasma and radio-frequency (RF) heating, where solving a far SOL plasma fluid model provides critical insights into edge plasma dynamics. Numerical simulations of plasma fluid models require advanced computational techniques to achieve both efficiency and accuracy, especially when resolving the boundary layer in magnetically confined plasmas. In this work, we propose an implicit-explicit time operator splitting strategy that allows for an efficient solution algorithm, where the diffusive terms are treated semi-implicitly requiring only a linear solve, while the advection part is handled explicitly using a strong-stability-preserving Runge-Kutta (SSP-RK3) scheme. This leads to a fully decoupled system in which the diffusion and advection sub-problems can be solved separately, simplifying the overall solution procedure and allowing for efficient parallelization, which is particularly relevant for exploring the impact of RF heating on the SOL plasma. The main challenge of the discretization is due to the strong coupling between diffusion and advection, particularly through the boundary conditions. This makes implementation of such a scheme in an accurate and stable manner nontrivial. We discuss in detail how to split the equations and manage boundary conditions to maintain stability and well-posedness for each subsystem. We also describe a spatial discretization approach, based on the discontinuous Galerkin finite element method (DG-FEM) and present numerical results for a one-dimensional system.

Burkovska, Olena [ORNL] (ORCID:0000000163101130)↗
DOE OSTI2025

An Evaluation and Qualification of U.S.-Based Research Reactors for Irradiation Capabilities Supporting Advanced Nuclear Systems

Irradiation experiments are a prerequisite for evaluating nuclear reactor system designs, analyzing the performance of these systems, and obtaining licenses. Likewise, irradiation facilities are necessary for producing the radioisotopes used in industrial and medical applications. Recent developments in modeling and simulation capabilities and advancements in computational resources have further enabled the design of irradiation experiments for evaluating radiation-induced phenomena and determining nuclear fuel, material, and system design and safety criteria pertaining to both normal and accident scenarios. These computational tools and models require comprehensive experimental datasets acquired under prototypic radiation conditions—for exploring material and system performance under the uniquely harsh environments found in nuclear reactors—to enable verification and validation for qualification and licensing purposes. However, qualification of irradiation experimental facilities, primarily research and test reactors (RTRs), necessitates that their performance be evaluated based on the irradiation environment (e.g. flux, power, testing capabilities) using an appropriate scoring matrix. Although many university campus RTRs are available for research and development (R&D) activities and initiatives, this study focuses on evaluating and qualifying the irradiation facilities (mostly RTRs) within the United States that are suitable for advanced nuclear fuel, material, and system irradiation experiments aimed at establishing operational-performance limits and informing component and fuel designs so as to improve operational efficiencies and mitigate proliferation vulnerabilities, as well as for radioisotope production aimed at multipurpose applications. As a result, the findings of the present study support the acceleration of nuclear fuel and material qualifications, thus hastening new and advanced nuclear energy system demonstrations and radioisotope production efforts by using extended R&D.

irradiation experiment↗
DOE OSTI2024

Predictive modeling of NSTX discharges with the updated multi-mode anomalous transport module

Abstract The objective of this study is twofold: firstly, to demonstrate the consistency between the anomalous transport results produced by updated Multi-Mode Model (MMM) version 9.0.4 and those obtained through gyrokinetic simulations; and secondly, to showcase MMM’s ability to predict electron and ion temperature profiles in low aspect ratio, high beta NSTX discharges. MMM encompasses a range of transport mechanisms driven by electron and ion temperature gradients, trapped electrons, kinetic ballooning, peeling, microtearing, and drift resistive inertial ballooning modes. These modes within MMM are being verified through corresponding gyrokinetic results. The modes that potentially contribute to ion thermal transport are stable in MMM, aligning with both experimental data and findings from linear CGYRO simulations. The isotope effects on these modes are also studied and higher mass is found to be stabilizing, consistent with the experimental trend. The electron thermal power across the flux surface is computed within MMM and compared to experimental measurements and nonlinear CGYRO simulation results. Specifically, the electron temperature gradient modes (ETGM) within MMM account for 2.0 MW of thermal power, consistent with experimental findings. It is noteworthy that the ETGM model requires approximately 5.0 ms of computation time on a standard desktop, while nonlinear CGYRO simulations necessitate 8.0 h on 8 K cores. MMM proves to be highly computationally efficient, a crucial attribute for various applications, including real-time control, tokamak scenario optimization, and uncertainty quantification of experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Weak lensing combined with the kinetic Sunyaev–Zel’dovich effect: a study of baryonic feedback

ABSTRACT Extracting precise cosmology from weak lensing surveys requires modelling the non-linear matter power spectrum, which is suppressed at small scales due to baryonic feedback processes. However, hydrodynamical galaxy formation simulations make widely varying predictions for the amplitude and extent of this effect. We use measurements of Dark Energy Survey Year 3 weak lensing (WL) and Atacama Cosmology Telescope DR5 kinematic Sunyaev–Zel’dovich (kSZ) to jointly constrain cosmological and astrophysical baryonic feedback parameters using a flexible analytical model, ‘baryonification’. First, using WL only, we compare the $S_8$ constraints using baryonification to a simulation-calibrated halo model, a simulation-based emulator model, and the approach of discarding WL measurements on small angular scales. We find that model flexibility can shift the value of $S_8$ and degrade the uncertainty. The kSZ provides additional constraints on the astrophysical parameters, with the joint WL + kSZ analysis constraining $S_8=0.823^{+0.019}_{-0.020}$. We measure the suppression of the non-linear matter power spectrum using WL + kSZ and constrain a mean feedback scenario that is more extreme than the predictions from most hydrodynamical simulations. We constrain the baryon fractions and the gas mass fractions and find them to be generally lower than inferred from X-ray observations and simulation predictions. We conclude that the WL + kSZ measurements provide a new and complementary benchmark for building a coherent picture of the impact of gas around galaxies across observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Kilonova light-curve interpolation with neural networks

Kilonovae are the electromagnetic transients created by the radioactive decay of freshly synthesized elements in the environment surrounding a neutron star merger. To study the fundamental physics in these complex environments, kilonova modeling requires, in part, the use of radiative transfer simulations. The microphysics involved in these simulations results in high computational cost, prompting the use of emulators for parameter inference applications. Utilizing a training set of 22 248 high-fidelity simulations (composed of 412 unique ejecta parameter combinations evaluated at 54 viewing angles), we use a neural network to efficiently train on existing radiative transfer simulations and predict light curves for new parameters in a fast and computationally efficient manner. Our neural network can generate millions of new light curves in under a minute. We discuss our emulator's degree of off-sample reliability and parameter inference of the AT2017gfo observational data. Finally, we discuss tension introduced by multiband inference in the parameter inference results, particularly with regard to the neural network's recovery of viewing angle. Published by the American Physical Society 2024

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Heat conduction in magnetic insulators via hybridization of acoustic phonons and spin-flip excitations

We present a comprehensive study on the longitudinal magnetothermal transport in a paramagnetic effective spin-1/2 magnetic insulator CsYbSe 2 , by introducing a minimal model requiring only Zeeman splitting and magnetoelastic coupling. We use it to argue that hybridized excitations—formed from acoustic phonons and localized spin-flip-excitations across the Zeeman gap of the crystal electric field ground doublet—are responsible for a nonmonotonic field dependence of longitudinal thermal conductivity. Beyond highlighting a starring role for phonons, our results raise the prospect of universal magnetothermal transport phenomena in paramagnetic insulators that originate from simple features shared across many systems. Published by the American Physical Society 2025

Pocs, Christopher A.↗
DOE OSTI2024

A Perspective on Scalable AI on High-Performance Computing and Leadership Class Supercomputing Facilities [Industrial and Governmental Activities]

Many scientific applications that support the mission of the US Department of Energy (US-DoE) require modeling complex engineering and/or physical systems. Here, examples of such complex systems arise from: (a) materials science to develop new compounds with exceptional mechanical and thermodynamical properties (e.g., resistance to mechanical stresses and high temperatures), (b) structural and nuclear engineering to model the temporal evolution of the structural damage of concrete shields exposed to continuous neutron and gamma radiations emitted by the nuclear reactor core, (c) urban sciences (e.g., transportation and smart buildings), and (d) power grid systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Ecological acclimation: A framework to integrate fast and slow responses to climate change

Ecological responses to climate change occur across vastly different time-scales, from minutes for physiological plasticity to decades or centuries for community turnover and evolutionary adaptation. Accurately predicting the range of ecosystem trajectories will require models that incorporate both fast processes that may keep pace with climate change and slower ones likely to lag behind and generate disequilibrium dynamics. However, the knowledge necessary for this integration is currently fragmented across disciplines. We develop ‘ecological acclimation’ as a unifying framework to emphasize the similarity of dynamics driven by processes operating on dramatically different time-scales and levels of biological organization. The framework focuses on ecoclimate sensitivities, measured as the change in an ecological response variable per unit of climate change. Acclimation processes acting at different time-scales cause these sensitivities to shift in magnitude and even direction over time. We highlight shifting ecoclimate sensitivities in case studies from diverse ecosystems, including terrestrial plant communities, coral reefs and soil microbiomes. Models predicting future ecosystem states inevitably make assumptions about acclimation processes; these assumptions must be explicit for users to evaluate whether a model is appropriate for a given forecast horizon. Similarly, decision frameworks that clearly account for multiple acclimation processes and their distinct time-scales will help natural resource managers plan for ecological impacts of climate change from years to many decades into the future. We outline a synthetic research programme focused on the time-scales of ecological acclimation to reduce uncertainty in ecological forecasts.

climate adaptation↗
DOE OSTI2025

Development and transferability of neural-network models for plasma-surface interactions

Plasma-surface interactions are increasingly critical to modern technologies; yet, accurate molecular dynamics simulations remain limited by the capabilities of interatomic potentials. Deep Potentials (DPs) promise to revolutionize the field by providing a systematic method for producing accurate interatomic potentials. The primary challenge of DP development is selecting a dataset, which efficiently spans the set of atomic environments one expects to encounter in the subsequent molecular dynamics simulations. The computational cost of density functional theory calculations, which are the typical basis for DP development, makes it impossible to directly verify the quality of a given DP. To address this challenge, we explore the development of a deep-learned interatomic potential, “DeepREBO,” trained to reproduce the behavior of the REBO2 empirical potential, enabling direct validation of training methodology and transferability. Using an active learning framework, we begin with a minimal dataset and iteratively expand it to train a Deep Potential-Smooth Edition model that faithfully reproduces REBO2 results for 25 eV hydrogen bombardment of diamond (001), a particularly challenging case. We show that small, carefully curated datasets can outperform large, unguided ones, with effective models requiring fewer than 15 000 snapshots. Subsequent transferability tests demonstrate that while DeepREBO generalizes well to diamond (111) surfaces, performance degrades for amorphous carbon or higher-energy impacts, highlighting the need for use-case-specific training data. We also evaluate methods to improve short-range repulsion. This study outlines best practices for training robust deep potentials and underscores the importance of dataset design for predictive plasma simulations.

Ab-initio molecular dynamics↗