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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Quantifying the Variability of “Fixed-Width” Buffers on Harvested Lands in Western Oregon and Washington

In contemporary forest management, buffers of unharvested trees are left along streams to protect riparian and aquatic ecosystems. Buffer regulations often focus on specific minimum width requirements, which aid in straightforward regulation and application, but minimum widths also suggest buffered edges are uniform and contain little variability. Conceptual papers suggest that alternative buffer configurations may offer greater flexibility in landscape-level protection, increase forest complexity, and enhance aquatic and riparian biodiversity. However, before considering alternatives to fixed-width buffers, it is necessary to quantify the inherent variability in current buffer practices present on the landscape. In this study, we used aerial imagery to quantify variability of buffer widths in two hundred randomly selected recently harvested units on managed land in Oregon and Washington with both fish-bearing and non-fish-bearing sections of stream. Wider buffers on larger streams had a greater magnitude of variability, but when normalized by stream size, variation was greater in smaller streams, and overall, variation ranged from 25% to 50% of the mean width. Despite local variability, buffer widths rarely fell below 9.14 m (30 ft). The variation quantified here provides an initial measure of variability to inform future management, given emerging interest in variable retention buffers.

58 GEOSCIENCES↗
DOE OSTI2026

A low-latitude, high-elevation 10Be production-rate calibration from the Rwenzori Mountains, Uganda

Cosmogenic nuclide surface-exposure dating has become a key tool in geomorphology. Robust application of the technique relies on determination of local nuclide production rates using independently dated calibration sites. However, there are few existing calibration sites in certain regions, particularly in low-latitude, high-elevation regions where cosmogenic nuclide production is theoretically more sensitive to changes in Earth's magnetic field and atmospheric conditions. We present a new cosmogenic beryllium-10 (10Be) production-rate calibration from the equatorial Rwenzori Mountains in Uganda. The calibration is based on radiocarbon dating of basal lake sediments (∼21.3 kyr BP) from Lake Mahoma (2900 m asl) and measured 10Be concentrations from boulders on the crest of a moraine which dams the lake. Our results indicate a time-integrated 10Be production rate of 15.83 ± 0.81 at/g/yr at Lake Mahoma. We then use these calibration data and two public online calculators to calculate ages for moraines in a separate Rwenzori valley for which there exists a minimum-limiting radiocarbon age constraint (∼12 kyr BP) on surficial glacial sediments. This enables us to assess the performance of different parameters used to scale production rates spatially and temporally (e.g., scaling frameworks, geomagnetic field reconstructions, atmospheric models) for surface-exposure age calculation in the region. Our results highlight the sensitivity of low-latitude cosmogenic nuclide surface-exposure ages to discrete calculation parameters, such as scaling framework or reconstructions of Earth's magnetic field, and the utility of determining production rates at sites where limiting age data exists for other nearby landforms.

Anderson, N [Dartmouth College]↗
DOE OSTI2021

Geometric frustration in the myosin superlattice of vertebrate muscle

Geometric frustration results from an incompatibility between minimum energy arrangements and the geometry of a system, and gives rise to interesting and novel phenomena. Here, we report geometric frustration in a native biological macromolecular system---vertebrate muscle. We analyse the disorder in the myosin filament rotations in the myofibrils of vertebrate striated (skeletal and cardiac) muscle, as seen in thin-section electron micrographs, and show that the distribution of rotations corresponds to an archetypical geometrically frustrated system---the triangular Ising antiferromagnet. Spatial correlations are evident out to at least six lattice spacings. The results demonstrate that geometric frustration can drive the development of structure in complex biological systems, and may have implications for the nature of the actin--myosin interactions involved in muscle contraction. Identification of the distribution of myosin filament rotations with an Ising model allows the extensive results on the latter to be applied to this system. It shows how local interactions (between adjacent myosin filaments) can determine long-range order and, conversely, how observations of long-range order (such as patterns seen in electron micrographs) can be used to estimate the energetics of these local interactions. Furthermore, since diffraction by a disordered system is a function of the second-order statistics, the derived correlations allow more accurate diffraction calculations, which can aid in interpretation of X-ray diffraction data from muscle specimens for structural analysis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

In-Situ Stress Measurements at the Utah Frontier Observatory for Research in Geothermal Energy (FORGE) Site

A scientific injection campaign was conducted at the Utah Frontier Observatory for Research in Geothermal Energy (FORGE) site in 2017 and 2019. The testing included pump-in/shut-in, pump-in/flowback, and step rate tests. Various methods have been employed to interpret the in-situ stress from the test dataset. This study focuses on methods to interpret the minimum in-situ stress from step rate, pump-in/extended shut-in tests data obtained during the stimulation of two zones in Well 58-32. This well was drilled in low-permeability granitoid. A temperature of 199 °C was recorded at the well’s total depth of 2297 m relative to the rotary Kelly bushing (RKB). The lower zone (Zone 1) consisted of 46 m of the openhole at the toe of the well. Fractures in the upper zone (Zone 2) were stimulated between 2123–2126 m measured depths (MD) behind the casing. The closure stress gradient variation depended on the depth and the injection chronology. The closure stress was found to increase with the pumping rate/volume. This stress variation could indicate that poroelastic effects (“back stress”) and the presence of adjacent natural fractures may play an important role in the interpretation of fracture closure stress. Further, progressively increasing local total stresses may, consequently, have practical applications when moderate volumes of fluid are injected in a naturally fractured or high-temperature reservoir. The alternative techniques that use pump-in/flowback tests and temperature signatures provide a valuable perspective view of the in-situ stress measurements.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Accelerating the discovery of low-energy structure configurations: A computational approach that integrates first-principles calculations, Monte Carlo sampling, and Machine Learning

Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys considered candidate PFMs is key because it determines the most stable arrangement of atoms within the alloy, directly influencing its phase stability, structural integrity, and thermo-mechanical properties. However, since the search space grows exponentially with the number of atoms considered, obtaining such MECs using computationally expensive first-principles DFT calculations often results in a cumbersome task. To escape the above compromise between physical fidelity and computational efficiency, we have developed a novel physics-based data-driven approach that combines Monte Carlo sampling, first-principles DFT calculations, and Machine Learning to accelerate the discovery of MECs in multi-component alloys. More specifically, we have leveraged well-established Cluster Expansion (CE) techniques with Local Outlier Factor models to establish strategies that enhance the reliability of the CE method. In this work, we demonstrated the capabilities of the proposed approach for the particular case of a tungsten-based quaternary high-entropy alloy. However, the method is applicable to other types of alloys and enables a wide range of applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Simulation of triggering and evolution of ELM by pellet injection in EAST under BOUT++ framework

A BOUT ++ three-field magnetohydrodynamic model is employed to study the triggering and evolution of edge localized mode (ELM) by Li pellets injected along the outer mid-plane in the EAST configuration. The linear simulation shows that compared with a large deposition on the pedestal top (scenario I), a smaller deposition within the steep-gradient pedestal region (scenario II) can stimulate much larger linear growth rates of all-n peeling-ballooning modes (PBMs). The nonlinear simulation shows that there exists a pellet size threshold for ELM triggering for two deposition locations; the threshold for scenario I predicted in the present study matches the EAST observation well. Comparison of the two scenarios reveals that a smaller deposition is sufficient to trigger an ELM in a much shorter time in scenario II, whose ELM size is comparable to that in scenario I. This conclusion confirms previous DIII-D and ASDEX-Upgrade observations, suggesting that the steep-gradient pedestal region is a favorable deposition location for ELM triggering with minimum pellet size. Simulation analyses also find that the positive radial gradient of the hump-like pressure profile in the outer mid-plane induced by the pellet deposition plays a different role in the two scenarios. In scenario I, the force resulting from the gradient hinders the outflow of core plasmas and in return, the perturbation is suppressed from spreading inwards after ELM crashes. In scenario II, with a sizable deposition, the gradient results in another competitive perturbation growth region during the linear phase, thus dispersing the free energy and reducing the efficiency of destabilizing PBMs by pellet injection. The suppressing effect of saturated zonal flow on other modes, the short ELM fast crash phase, and the restricting transport effect of the positive radial pressure gradient work together to constrain the pedestal energy loss, especially when the pellet deposition amount is high.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Temperature-Dependent Properties of Molten Li 2 BeF 4 Salt Using Ab Initio Molecular Dynamics

Molten lithium tetrafluoroberyllate (Li 2 BeF 4 ) salt, also known as FLiBe, with a 2:1 mixture of LiF and BeF 2 is being proposed as a coolant and solvent in advanced nuclear reactor designs, such as the molten salt reactor or the fluoride salt cooled high-temperature reactor. We present the results on the structure and properties of FLiBe over a wide range of temperatures, 0–2000 K, from high-throughput ab initio molecular dynamics simulation using a supercell model of 504 atoms. The variations in the local structures of solid and liquid FLiBe with temperature are discussed in terms of a pair distribution function, coordination number, and bond angle distribution. The temperature-dependent electronic structure and optical and mechanical properties of FLiBe are calculated. The optical and mechanical property results are reported for the first time. The results above and below the melting temperature (~732 K) are compared with the experimental data and with data for crystalline FLiBe. The electronic structure and interatomic bonding results are discussed in correlation with the mechanical strength. A novel concept of total bond order density (TBOD), an important quantum mechanical parameter, is used to characterize the internal cohesion and strength in the simulated models. The results show a variation in the rate of change in properties in solid and liquid phases with anomalous behavior across the melting region. The observed trend is the decrease in mechanical strength, band gap, and TBOD in a nonlinear fashion as a function of temperature. The refractive index shows a surprising minimum at 850 K, among the tested temperatures, which lies above the melting point. These findings provide a new platform to understand the interplay between the temperature-dependent structures and properties of FLiBe salt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Enhancing the cooling performance of thermocouples: a power-constrained topology optimization procedure

Abstract Heat pumping through thermoelectric devices has many advantages over traditional cooling. However, their current efficiency is a limiting factor in their implementation. In this paper, we approach the non-convex topology optimization of thermoelectrical elements for cooling applications through the method of moving asymptotes (MMA) to improve their cooling capabilities per watt usage. The optimization problem is defined for a given power budget, aiming for the minimum temperature with a known heat pumping need. The introduction of power as a constraint justifies the introduction of the voltage gradient across the thermocouple as a design variable to maintain the thermoelectrical device in its optimum power-to-heat extraction ratio. To better understand the convergence of this non-convex problem, we present a two-variable analytical thermoelectric optimization model. This example provides information on how to select the penalty parameters used to scale the three material coefficients involved in the problem to obtain lower objective values and better convergence using MMA. The analytical model shows the non-convexity of the problem and provides the recommendation to use penalization coefficients of the form $$p_k=p_{\sigma }>p_{\alpha }=1$$ p k = p σ > p α = 1 for the thermal conductivity, electrical conductivity, and Seebeck coefficients. We tested these penalization coefficients through optimizations of a model based on the 1MC10-031 commercial thermoelectric-cooler (TEC) using the finite element method (FEM). These penalization coefficients provided local minima without the need for volume constraints. With this procedure, we found designs that provided temperatures close to 10 degrees lower using 60% less semiconductor material volume compared to the initial design.

Gutiérrez, G. Reales↗
DOE OSTI2026

Guideline for Characterizing and Evaluating a Candidate Project Site for Solar Thermal Applications

This document presents a structured procedure for characterizing and evaluating candidate project sites for concentrating solar power (CSP) and solar heat for industrial processes (SHIP) applications. The objective is to provide project developers, researchers, and other stakeholders with a consistent, technology-agnostic framework for early-stage site assessment, enabling informed decision-making prior to significant investment in project development. Site selection is a critical factor in project success or failure for both CSP and SHIP projects. Key factors such as solar resource availability, land characteristics, environmental and regulatory constraints, infrastructure availability, and community context are determined by the choice of project site and can materially impact project performance, cost, schedule, and overall viability. This procedure is designed to systematically evaluate these factors, identify potential fatal flaws, and prioritize the most favorable candidate sites for further development. The process begins with rapid screening-level evaluation, using publicly available data to assess solar resource, land availability and suitability, zoning and land-use compatibility, and exclusion zones such as protected lands or sensitive habitats. Sites that meet the minimum screening criteria advance to a more detailed characterization. Subsequent sections of this report provide guidance for a next-level assessment of the most important technical and environmental parameters, including: 1) Solar resource quality, variability, and uncertainty using multiyear datasets and, where appropriate, on-site measurement campaigns; 2) Meteorological conditions such as wind, temperature, extreme weather events, and soiling impacts; 3) Land characteristics including slope, shading, and geotechnical conditions; and 4) Environmental and regulatory considerations, including permitting processes, endangered species, cultural resources, and visual impacts. The procedure also addresses infrastructure and integration considerations, including: 1) Grid interconnection requirements for CSP power generation projects; 2) Electrical and operational integration for SHIP facilities; 3) Water availability, quality, and permitting constraints, which are particularly critical for CSP in arid regions; and 4) Site access, construction logistics, and availability of workforce and supporting services. Recognizing the importance of social and economic context, the procedure includes evaluation of community engagement factors, such as stakeholder sentiment, proximity to sensitive visual receptors, workforce development opportunities, and local economic incentives. The outputs of these assessments are synthesized in a cost and risk evaluation, translating site characteristics into expected impacts on capital cost, operating cost, schedule, and technical risk. This is complemented by screening-level performance modeling, including 8760 simulations and long-term projections, to quantify expected energy or thermal output, assess variability thereof, and support comparison between candidate sites. Finally, the procedure provides high-level guidance on a structured go/no-go decision framework, categorizing sites based on identified risks and constraints, and outlining a clear path forward to feasibility studies and front-end engineering design for viable projects. By standardizing the site characterization process across both CSP and SHIP applications, this guideline aims to: 1) Improve consistency and transparency in early-stage project evaluation; 2) Reduce development risk and avoid investment in nonviable project sites; 3) Support collaboration between developers, researchers, and public agencies; and 4) Accelerate successful deployment of concentrating solar technologies for both power generation and industrial process heat.

14 SOLAR ENERGY↗
DOE OSTI2025

Unified ELM Suppression on KSTAR and DIII-D via Adaptive Feedback Control Strategies

This paper reports on the extension of our amplitude-based resonant magnetic perturbation (RMP) edge localized mode (ELM) controller to support phasing control (relative toroidal phases of RMP waveforms between rows of coils), multiple toroidal mode numbers, and new ‘jump’ and ‘probing’ strategies, all deployed on KSTAR and DIII-D. By treating the control algorithm as device-independent and adjusting only the real-time interfaces to sensors and power supplies, we have confirmed that the same finite state machine—based feedback logic can be ported between machines with minor modifications. In experiments using n = 2 RMPs on KSTAR and n = 3 on DIII-D, the controller successfully modulated RMP amplitudes in real time to sustain ELM suppression while minimizing confinement degradation. Phasing control broadened the suppression window, as it permitted the system to avoid locked-mode regions and safely access ELM-free conditions. A rotating RMP phasing scheme, integrated into the same framework, distributes divertor heat loads more uniformly, making it a promising strategy for protecting plasma-facing components during long discharges. New ‘jump’ and ‘probing’ techniques demonstrate the possibility for the controller to preempt imminent ELMs and refine the minimum required RMP amplitude without returning to ELMy conditions. Taken together, these upgrades enable extended ELM-free operation while mitigating confinement degradation, providing a practical framework for real-time ELM control in future high-performance tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

J-PLUS: Spectral evolution of white dwarfs by PDF analysis

We estimated the spectral evolution of white dwarfs with effective temperature using the Javalambre Photometric Local Universe Survey (J-PLUS) second data release (DR2), which provides 12 photometric optical passbands over 2176 deg 2 . We analyzed 5926 white dwarfs with r ≤ 19.5 mag in common between a white dwarf catalog defined from Gaia EDR3 and J-PLUS DR2. We performed a Bayesian analysis by comparing the observed J-PLUS photometry with theoretical models of hydrogen- and helium-dominated atmospheres. We estimated the probability distribution functions for effective temperature (T eff ), surface gravity, parallax, and composition; and the probability of having a H-dominated atmosphere (p H ) for each source. We applied a prior in parallax, using Gaia EDR3 measurements as a reference, and derived a self-consistent prior for the atmospheric composition as a function of T eff . We described the fraction of white dwarfs with a He-dominated atmosphere (f He ) with a linear function of the effective temperature at 5000 < T eff < 30 000 K. We find f He = 0.24 ± 0.01 at T eff = 10 000 K, a change rate along the cooling sequence of 0.14 ± 0.02 per 10 kK, and a minimum He-dominated fraction of 0.08 ± 0.02 at the high-temperature end. We tested the obtained p H by comparison with spectroscopic classifications, finding that it is reliable. We estimated the mass distribution for the 351 sources with distance d < 100 pc, mass M > 0.45 M ⊙ , and T eff > 6000 K. The result for H-dominated white dwarfs agrees with previous studies, with a dominant M = 0.59 M ⊙ peak and the presence of an excess at M ~ 0.8 M ⊙ . This high-mass excess is absent in the He-dominated distribution, which presents a single peak. The J-PLUS optical data provide a reliable statistical classification of white dwarfs into H- and He-dominated atmospheres. We find a 21 ± 3% increase in the fraction of He-dominated white dwarfs from T eff = 20 000 K to T eff = 5000 K.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Optical properties of vacancies in aluminum oxide (𝛼−Al 2 ⁢O 3 ) from first principles

We employ first-principles calculations based on hybrid density functional theory to investigate the structural and optical properties of the oxygen vacancy (𝑉 O ) and aluminum vacancy (𝑉 Al ) in 𝛼−Al 2 ⁢O 3 , the most stable (corundum) phase of alumina. Our calculations facilitate the identification of experimental excitation and luminescence spectra with specific electronic transitions at the vacancy sites. The absorption line shape for excitation of an electron at 𝑉$^0_O$ to the conduction-band minimum (CBM) is in excellent agreement with the 6.1 eV band detected by optical absorption spectroscopy, and we find that the 5.9 eV absorption band is generated by an internal electron transition at 𝑉$^0_O$. We confirm that the slowly decaying 3.0 eV emission band of the 𝐹 center is due to a triplet-singlet transition at 𝑉$^0_O$. Our calculations also reveal that the 4.8 eV/5.4 eV absorption and 3.8 eV emission bands assigned to the 𝐹 + center are generated by internal transitions at 𝑉$^{+1}_O$. The line shape for the excitation of an electron from 𝑉$^{+1}_O$ to the CBM agrees well with an absorption band at 6.4 eV, while the recombination of an electron with 𝑉$^{+2}_O$ also produces luminescence around 3.8 eV, but with a considerably broader line shape. For Al vacancies, we confirm that the most prevalent configuration in 𝛼−Al 2 ⁢O 3 is a split-vacancy configuration 𝑉 Al,s , and we calculate migration barriers for different directions in the corundum crystal. We predict absorption and emission spectra for the excitation and recombination of an electron localized at 𝑉$^{−3}_{Al}$ and 𝑉$^{−3}_{Al,s}$ sites with the CBM. The line shapes of the two 𝑉 Al configurations overlap and are considerably broader than the spectra corresponding to 𝑉 O .

36 MATERIALS SCIENCE↗
DOE OSTI2021

Large Methane Emissions From the Pantanal During Rising Water‐Levels Revealed by Regularly Measured Lower Troposphere CH 4 Profiles

Abstract The Pantanal region of Brazil is the largest seasonally flooded tropical grassland and, according to local chamber measurements, a substantial CH 4 source. CH 4 emissions from wetlands have recently become of heightened interest because global atmospheric 13 CH 4 data indicate they may contribute to the resumption of atmospheric CH 4 growth since 2007. We have regularly measured vertical atmospheric profiles for 2 years in the center of the Pantanal with the objectives to obtain an estimate of CH 4 emissions using an atmospheric approach, and provide information about flux seasonality and its relation to controlling factors. Boundary layer‐free troposphere differences observed in the Pantanal are large compared to other wetlands. Total emissions based on a planetary boundary layer budgeting technique are 2.0–2.8 TgCH 4 yr −1 (maximum flux ∼0.4 gCH 4 m −2 d −1 ) while those based on a Bayesian inversion using an atmospheric transport model are ∼3.3 TgCH 4 yr −1 . Compared to recent estimates for Amazonia (∼41 ± 3 TgCH 4 yr −1 , maximum flux ∼0.3 gCH 4 m −2 d −1 ) these emissions are not that large. Our Pantanal data suggest a clear flux seasonality with CH 4 being released in large amounts just after water levels begin to rise again after minimum levels have been reached. CH 4 emissions decline substantially once the maximum water level has been reached. While predictions with prognostic wetland CH 4 emission models agree well with the magnitude of the fluxes, they disagree with the phasing. Our approach shows promise for detecting and understanding longer‐term trends in CH 4 emissions and the potential for future wetlands CH 4 emissions climate feedbacks.

Gloor, M.↗
DOE OSTI2025

Evaluating an Earth system model from a water manager perspective

Abstract. The large spatial scale of global Earth system models (ESMs) is often cited as an obstacle to using the output by water resource managers in localized decisions. Recent advances in computing have improved the fidelity of hydrological responses in ESMs through increased connectivity between model components. However, the models are seldom evaluated for their ability to reproduce metrics that are important for and resonate with practitioners or that allow practitioners to situate higher-resolution model outputs within a cascade of uncertainty stemming from different models and scenarios. We draw on the combined experience of the author team and water manager workshop participants to identify salient water management metrics and evaluate whether they are credibly reproduced over the conterminous USA by the Community Earth System Model v2 (CESM2) Large Ensemble. We find that, while the exact values may not match the observations, aspects such as interannual variability can be reproduced by CESM2 for the mean wet day precipitation and length of dry spells. CESM2 also captures the proportion of total annual precipitation that derives from the heaviest rain days in watersheds that are not snow-dominated. Aggregating the 7 d mean daily runoff to two-digit Hydrological Unit Code (HUC2) watersheds also shows that rain-dominated regions capture the timing and interannual variability of annual maximum and minimum flows. We conclude that there is potential for far greater use of large-ensemble ESMs, such as CESM2, in long-range water management decisions to supplement high-resolution regional projections.

Tye, Mari R. (ORCID:0000000324911020)↗
DOE OSTI2022

Low-Cost Preform and Molding Processes

The entry cost for prototyping a composite component for manufacture using automated, high rate processes is prohibitively expensive in many cases, especially for small business, where tooling costs may be several $100k. Discussions with industry also indicate that many small companies, tier 1 and 2 suppliers, have an interest to mold composite parts but do not want to deal with the capital cost, material handling issues, and labor associated with dry fiber preforming operations. While the molders may locate near the end user for logistics reasons, it may be more cost effective for the performer to remain regional and invest in capital equipment to support preform automation, thus keeping costs to a minimum. This project was designed to explore and demonstrate several options to meet these industry needs. Dry fiber preforming approaches were evaluated which allow for low pressure resin infusion, single sided tooling options such a vacuum assisted resin transfer molding (VARTM) or low pressure resin transfer molding (RTM-light). Unlike sheet molding compound, SMC compression molding where typical molding pressures of 1000 psi are required to push material into the desired location; positioning of a dry fiber preform into the desired location on the tool allows for low molding pressures of 10-50 psi. Lower molding pressures allow for use of low cost, additive fabrication of polymeric tooling. Polymeric tooling is suitable for rapid part prototyping and limited production. Dry fiber preforming approaches evaluated included use of commercial chopped strand mat, robotic chopper gun deposition, and continuous fiber preform augmentation using tailored fiber placement (TFP). Use of chopped strand mat does not require a robotic deposition method, however a cutting table is generally required and there is typically 20-30% scrap generation. While various fiber areal weights are available, the preform is not readily optimized for minimal fiber use or weight savings. In contrast, a robotic chopper gun approach allows for localized deposition where fiber is required to meet structural requirements. The robotic method is highly automated and minimizes fiber scrap, however the capital cost of the equipment and engineering labor for programming can result in higher preform cost compared to chopped strand mat in certain cases depending on preform complexity. Dry fiber preforming using the robotic chopper gun method allows for creation of three dimensional forms. This approach may be ideal for molding in-house, or if the preforms stack together densely to allow for efficient shipping. Applications evaluated for this program considered trade-off between fabrication of a fully 3D preform versus production of a flat preform which is designed to readily drape into the final desired shape. Such a preform design greatly simplifies robotic programming and requires no specialized tooling. The flat preforms are easily stacked and shipped to the final molding location. Flat preforms are much easier to augment with TFP continuous fiber to provide local reinforcement. The demonstration and evaluation of these preforming and tooling methods were completed on three component applications. The first application was a battery box cover for an electric vehicle which was highly three dimensional. The second demonstrator article was comprised of complex contours and was used to demonstrate the use of TFP and RTM-light molding process. The third demonstration article was the roof of an operator’s cab for large construction equipment. The roof is relatively flat however it is comprised of complex changes in thickness which clearly demonstrate the advantage of robotic chopper gun approach as compared to using numerous preform layers of chopped strand mat. The cost trades for the various preforming methods are summarized to help guide the reader as to preforming method considerations. Finally, these demonstrations all used glass fiber roving. A fourth, exploratory task was added to evaluate the ability to make preforms using Zoltek’s carbon fiber split tow roving. We were able to adapt the chopper gun to make flat preforms for laminate testing, but further development effort would be required to make suitable preforms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Depth-dependent recovery of thermal conductivity after recrystallization of amorphous silicon

The depth-dependent recovery of silicon thermal conductivity was achieved after the recrystallization of silicon that had been partially amorphized due to ion implantation. Transmission electron microscopy revealed nanoscale amorphous pockets throughout a structurally distorted band of crystalline material. The minimum thermal conductivity of as-implanted composite material was 2.46 W m −1 K −1 and was found to be uniform through the partially amorphized region. X-ray diffraction measurements reveal 60% strain recovery of the crystalline regions after annealing at 450 °C for 30 min and almost full strain recovery and complete recrystallization after annealing at 700 °C for 30 min. In addition to strain recovery, the amorphous band thickness reduced from 240 to 180 nm after the 450 °C step with nanoscale recrystallization within the amorphous band. A novel depth-dependent thermal conductivity measurement technique correlated thermal conductivity with the structural changes, where, upon annealing, the low thermal conductivity region decreases with the distorted layer thickness reduction and the transformed material shows bulk-like thermal conductivity. Full recovery of bulk-like thermal conductivity in silicon was achieved after annealing at 700 °C for 30 min. After the 700 °C anneal, extended defects remain at the implant projected range, but not elsewhere in the layer. Previous results showed that high point-defect density led to reduced thermal conductivity, but here, we show that point defects can either reform into the lattice or evolve into extended defects, such as dislocation loops, and these very localized, low-density defects do not have a significant deleterious impact on thermal conductivity in silicon.

Huynh, Kenny↗
DOE OSTI2021

Projecting climate change in South America using variable‐resolution Community Earth System Model: An application to Chile

Abstract We introduce variable‐resolution enabled Community Earth System Model (VR‐CESM) results simulating historical and future climate conditions at 28 km over South America and 14 km over the Andes. Three 30‐year simulations are performed: a historic (1985–2014), a near future (2030–2059), and an end‐century (2070–2099) simulation under the RCP8.5 scenario. Historic results compare favourably to several temperature and precipitation reanalysis products, though local biases are present, particularly during austral summer. Future simulations highlight broad warming patterns (+3–6°C by end‐century) and heterogeneous precipitation responses across South America that qualitatively agree with prior modelling efforts. Our results reveal that the interaction between temperature and precipitation changes produce shifts in several Köppen–Geiger climates. Notable changes include the near‐elimination of the Andean Tundra or Alpine climates, a 15% decrease in Tropical Rainforests and a Tropical Savannah expansion of 20%. To provide a regionally focused analysis of projected climate change and to illustrate the benefits of variable resolution modelling, we analyse changes in the magnitude and trend in seasonal and daily temperature and precipitation in Chile. We also examined several metrics [e.g., snow water equivalent (SWE), temperatures on wet days, and days below 0°C] to evaluate potential impacts of climate change on the Chilean cryosphere between the end‐of‐century and historic periods, finding wide‐ranging indications of cryospheric decline. These changes are interpreted through reductions in the timing (1–2.5 months earlier peak SWE) and magnitude (200–1,000 mm SWE decreases) of water stored as snow in the Andes, a 10–30% decrease in number of cool season wet days with temperatures below 1°C, and 50–200 fewer days (annually) with minimum temperatures below 0°C. Our aim in producing a high‐resolution dataset of climate projections from VR‐CESM is to support analyses of climate change throughout South America but especially in vulnerable montane regions and to provide additional results for comparison with previous, ongoing, and upcoming modelling efforts.

variable-resolution global climate models↗
DOE OSTI2026

matsim-agents v1.0

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

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗