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DOE OSTI2025

Demography, dynamics and data: building confidence for simulating changes in the world's forests

Vegetation demographic models (VDMs) are advanced tools for simulating forest responses to climate and land-use changes, and are essential for projecting carbon cycling and large-scale forest management strategies. Despite their increasing incorporation into Earth System Models, VDMs differ in their demographic assumptions, with no prior quantitative comparison of their performance. We benchmarked nine VDMs against observational data from boreal, temperate and tropical sites, assessing their accuracy in predicting tree growth, carbon turnover, biomass stocks and size distributions. Models were simulated under consistent climate conditions with postdisturbance recovery monitored for at least 420 yr. Postdisturbance carbon recovery trajectories showed significant variability while remaining within observational ranges. Initial regrowth rates varied substantially (0.03-0.60, 0.18-0.70 and 0.35-1.10 kgCm-2 yr-1 for boreal, temperate and tropical sites, respectively), influenced by each model's initial forest state. Models captured mature forest carbon content but showed compensating effects between overestimated growth and underestimated mortality rates. This first multi-model benchmarking identifies growth and mortality rates as critical calibration targets and highlights the need to refine postdisturbance establishment conditions for model development. We outline specific benchmarking variables needed to improve predictions of forest responses to environmental change.

demographic vegetation model benchmarking↗

DOE OSTI2010

PHOTOIONIZATION OF HIGH-ALTITUDE GAS IN A SUPERNOVA-DRIVEN TURBULENT INTERSTELLAR MEDIUM

We investigate models for the photoionization of the widespread diffuse ionized gas (DIG) in galaxies. In particular, we address the long standing question of the penetration of Lyman continuum photons from sources close to the galactic midplane to large heights in the galactic halo. We find that recent hydrodynamical simulations of a supernova-driven interstellar medium (ISM) have low-density paths and voids that allow for ionizing photons from midplane OB stars to reach and ionize gas many kiloparsecs above the midplane. We find that ionizing fluxes throughout our simulation grids are larger than predicted by one-dimensional slab models, thus allowing for photoionization by O stars of low altitude neutral clouds in the Galaxy that are also detected in H{alpha}. In previous studies of such clouds, the photoionization scenario had been rejected and the H{alpha} had been attributed to enhanced cosmic ray ionization or scattered light from midplane H II regions. We do find that the emission measure distributions in our simulations are wider than those derived from H{alpha} observations in the Milky Way. In addition, the horizontally averaged height dependence of the gas density in the hydrodynamical models is lower than inferred in the Galaxy. These discrepancies are likely due to the absence of magnetic fields in the hydrodynamic simulations and we discuss how magnetohydrodynamic effects may reconcile models and observations. Nevertheless, we anticipate that the inclusion of magnetic fields in the dynamical simulations will not alter our primary finding that midplane OB stars are capable of producing high-altitude DIG in a realistic three-dimensional ISM.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Mechanism of tailored magnetic anisotropy in amorphous Co{sub 68}Fe{sub 24}Zr{sub 8} thin films

The mechanism of tailored magnetic anisotropy in amorphous Co{sub 68}Fe{sub 24}Zr{sub 8} thin films was investigated by ferromagnetic resonance (FMR) on samples deposited without an applied magnetic field, with an out-of-plane field and an in-plane field. Analysis of FMR spectra profiles, high frequency susceptibility calculations, and statistical simulations using a distribution of local uniaxial magnetic anisotropy reveal the presence of atomic configurations with local uniaxial anisotropy, of which the direction can be tailored while the magnitude remains at an intrinsically constant value of 3.0(2) kJ/m{sup 3}. The in-plane growth field remarkably sharpens the anisotropy distribution and increases the sample homogeneity. The results benefit designing multilayer spintronic devices based on highly homogeneous amorphous layers with tailored magnetic anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Relating microstructure to defect behavior in AA6061 using a combined computational and multiscale electron microscopy approach

In this paper, a multiscale electron microscopy-based approach is applied to understanding how different aspects of the microstructure in a notched AA6061-T6, including grain boundaries, triple junctions, and intermetallic particles, promote localized dislocation accumulation as a function of applied tensile strain and depth from the sample surface. Experimental measurements and crystal plasticity simulations of dislocation distributions as a function of distance from specified microstructural features both showed preferential dislocation accumulation near intermetallic particles relative to grain boundaries and triple junctions. High resolution electron backscatter diffraction and site-specific transmission electron microscopy characterization showed that high levels of dislocation accumulation near intermetallic particles led to the development of an ultrafine sub-grain microstructure, indicative of a much higher level of local plasticity than predicted from the coarser measurements and simulations. In addition, high resolution measurements in front of a crack tip suggested a compounding influence of intermetallic particles and grain boundaries in dictating crack propagation pathways.

36 MATERIALS SCIENCE↗

DOE OSTI2012

On the breaking of a plasma wave in a thermal plasma. I. The structure of the density singularity

The structure of the singularity that is formed in a relativistically large amplitude plasma wave close to the wave breaking limit is found by using a simple waterbag electron distribution function. The electron density distribution in the breaking wave has a typical 'peakon' form. The maximum value of the electric field in a thermal breaking plasma is obtained and compared to the cold plasma limit. The results of computer simulations for different initial electron distribution functions are in agreement with the theoretical conclusions. The after-wavebreak regime is then examined, and a semi-analytical model of the density evolution is constructed. Finally the results of two dimensional particle in cell simulations for different initial electron distribution functions are compared, and the role of thermal effects in enhancing particle injection is noted.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2010

Finite element simulation for ultraviolet excimer laser processing of patterned Si/SiGe/Si(100) heterostructures

Ultraviolet (UV) Excimer laser assisted processing is an alternative strategy for producing patterned silicon germanium heterostructures. We numerically analyzed the effects caused by pulsed 193 Excimer laser radiation impinging on patterned amorphous hydrogenated silicon (a-Si:H) and germanium (a-Ge:H) bilayers deposited on a crystalline silicon substrate [Si(100)]. The proposed two dimensional axisymmetric numerical model allowed us to estimate the temperature and concentration gradients caused by the laser induced rapid melting and solidification processes. Energy density dependence of maximum melting depth and melting time evolution as well as three dimensional temperature and element distribution have been simulated and compared with experimentally obtained results.

36 MATERIALS SCIENCE↗

DOE OSTI2015

GenASiS Basics: Object-oriented utilitarian functionality for large-scale physics simulations

Aside from numerical algorithms and problem setup, large-scale physics simulations on distributed-memory supercomputers require more basic utilitarian functionality, such as physical units and constants; display to the screen or standard output device; message passing; I/O to disk; and runtime parameter management and usage statistics. Here we describe and make available Fortran 2003 classes furnishing extensible object-oriented implementations of this sort of rudimentary functionality, along with individual `unit test' programs and larger example problems demonstrating their use. Lastly, these classes compose the Basics division of our developing astrophysics simulation code GenASiS (General Astrophysical Simulation System), but their fundamental nature makes them useful for physics simulations in many fields.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Understanding the Effect of Sample Geometry on Temperature Distribution during Optical Floating Zone Crystal Growth in Vacuum Environment through Heat Transfer Modeling

Optical floating zone furnaces (OFZ) have had a transformative impact on fundamental science due to their ability to rapidly produce large single crystals of a wide variety of complex materials. However, a quantitative understanding of the OFZ growth environment is generally lacking due to the difficulty of measuring the local sample temperatures during OFZ growth, as well as to the general lack of information about the temperature-dependent physical parameters needed to model heat transfer. To overcome these challenges, we apply a physics-based heat transfer model, parametrized by measurements from synchrotron experiments and a machine-learning (ML) algorithm, to simulate the temperature distributions of samples heated in an OFZ furnace in a vacuum environment. This model is used to quantitatively understand how the sample maximum temperature and temperature gradient (key parameters that influence the success of crystal growth) are affected by the rod size, rod shape, and heat-zone position on the rod. The results of this study can be applied to make informed decisions on how crystal growth parameters can be tuned to modify temperature profiles and to optimize crystal growth outcomes even when data on internal sample temperature profiles (e.g., those obtained through in situ synchrotron experiments) are not accessible.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Hardware-in-the-Loop Evaluation of an Advanced Distributed Energy Resource Management Algorithm

This paper presents the laboratory performance evaluation of voltage regulation under a new distributed energy resource management system (DERMS) algorithm via an advanced hardware-in-tbe-loop (HIL) platform. The HIL platform provides realistic testing in a laboratory environment, including the accurate modeling of a full-scale real-world distribution system from a utility partner, the DERMS software controller, and power hardware photovoltaic (PV) inverters. The new DERMS algorithm is developed based on online multiobjective optimization (OMOO) algorithms that perform fast dispatch of distributed solar PV simulated in a real-time digital simulator and real physical hardware devices. Experimental tests confirm the correct functioning of the HIL platform for evaluating controller algorithms and satisfactory voltage regulation performance of the developed OMOO algorithms.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2021

Hardware-in-the-Loop Evaluation of an Advanced Distributed Energy Resource Management Algorithm

This paper presents the laboratory performance evaluation of voltage regulation under a new distributed energy resource management system (DERMS) algorithm via an advanced hardware-in-the-loop (HIL) platform. The HIL platform provides realistic testing in a laboratory environment, including the accurate modeling of a full-scale real-world distribution system from a utility partner, the DERMS software controller, and power hardware photovoltaic (PV) inverters. The new DERMS algorithm is developed based on online multi-objective optimization (OMOO) algorithms that perform fast dispatch of distributed solar PV simulated in a real-time digital simulator and real physical hardware devices. Experimental tests confirm the correct functioning of the HIL platform for evaluating controller algorithms and satisfactory voltage regulation performance of the developed OMOO algorithms.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2021

Hardware-in-the-Loop Evaluation of an Advanced Distributed Energy Resource Management Algorithm: Preprint

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2016

Derivation of physical and optical properties of mid-latitude cirrus ice crystals for a size-resolved cloud microphysics model

Abstract. Single-crystal images collected in mid-latitude cirrus are analyzed to provide internally consistent ice physical and optical properties for a size-resolved cloud microphysics model, including single-particle mass, projected area, fall speed, capacitance, single-scattering albedo, and asymmetry parameter. Using measurements gathered during two flights through a widespread synoptic cirrus shield, bullet rosettes are found to be the dominant identifiable habit among ice crystals with maximum dimension (Dmax) greater than 100 µm. Properties are therefore first derived for bullet rosettes based on measurements of arm lengths and widths, then for aggregates of bullet rosettes and for unclassified (irregular) crystals. Derived bullet rosette masses are substantially greater than reported in existing literature, whereas measured projected areas are similar or lesser, resulting in factors of 1.5–2 greater fall speeds, and, in the limit of large Dmax, near-infrared single-scattering albedo and asymmetry parameter (g) greater by -0.2 and 0.05, respectively. A model that includes commonly imaged side plane growth on bullet rosettes exhibits relatively little difference in microphysical and optical properties aside from -0.05 increase in mid-visible g primarily attributable to plate aspect ratio. In parcel simulations, ice size distribution, and g are sensitive to assumed ice properties.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Learning local equivariant representations for large-scale atomistic dynamics

Abstract A simultaneously accurate and computationally efficient parametrization of the potential energy surface of molecules and materials is a long-standing goal in the natural sciences. While atom-centered message passing neural networks (MPNNs) have shown remarkable accuracy, their information propagation has limited the accessible length-scales. Local methods, conversely, scale to large simulations but have suffered from inferior accuracy. This work introduces Allegro, a strictly local equivariant deep neural network interatomic potential architecture that simultaneously exhibits excellent accuracy and scalability. Allegro represents a many-body potential using iterated tensor products of learned equivariant representations without atom-centered message passing. Allegro obtains improvements over state-of-the-art methods on QM9 and revMD17. A single tensor product layer outperforms existing deep MPNNs and transformers on QM9. Furthermore, Allegro displays remarkable generalization to out-of-distribution data. Molecular simulations using Allegro recover structural and kinetic properties of an amorphous electrolyte in excellent agreement with ab-initio simulations. Finally, we demonstrate parallelization with a simulation of 100 million atoms.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2013

The pre-merger impact velocity of the binary cluster A1750 from X-ray, lensing, and hydrodynamical simulations

Since the discovery of the 'Bullet Cluster', several similar cases have been uncovered that suggest relative velocities well beyond the tail of high speed collisions predicted by the concordance ΛCDM model. However, quantifying such post-merger events with hydrodynamical models requires a wide coverage of possible initial conditions. Here, we show that it is simpler to interpret pre-merger cases, such as A1750, where the gas between the colliding clusters is modestly affected, so that the initial conditions are clear. We analyze publicly available Chandra data confirming a significant increase in the projected X-ray temperature between the two cluster centers in A1750 consistent with our expectations for a merging cluster. We model this system with a self-consistent hydrodynamical simulation of dark matter and gas using the FLASH code. Our simulations reproduce well the X-ray data and the measured redshift difference between the two clusters in the phase before the first core passage viewed at an intermediate projection angle. The deprojected initial relative velocity derived using our model is 1460 km s{sup –1}, which is considerably higher than the predicted mean impact velocity for simulated massive haloes derived by recent ΛCDM cosmological simulations, but is within the allowed range. Our simulations demonstrate that such systems can be identified using a multi-wavelength approach and numerical simulations, for which the statistical distribution of relative impact velocities may provide a definitive examination of a broad range of dark matter scenarios.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Investigation of the Feasibility of Utilizing Gamma Emission Computed Tomography in Evaluating Fission Product Migration in Irradiated TRISO Fuel Experiments

In the High Temperature Gas-Cooled Reactor (HTGR) the TRISO particle fuel serves as the primary fission product containment. However the large number of TRISO particles present in proposed HTGRs dictates that there will be a small fraction (~10 -4 to 10 -5 ) of as manufactured and in-pile particle failures that will lead to some fission product release. The matrix material surrounding the TRISO particles in fuel compacts and the structural graphite holding the TRISO particles in place can also serve as sinks for containing any released fission products. However data on the migration of solid fission products through these materials is lacking. One of the primary goals of the AGR-3/4 experiment is to study fission product migration from failed TRISO particles in prototypic HTGR components such as structural graphite and compact matrix material. In this work, the potential for a Gamma Emission Computed Tomography (GECT) technique to non-destructively examine the fission product distribution in AGR-3/4 components and other irradiation experiments is explored. Specifically, the feasibility of using the Idaho National Laboratory (INL) Hot Fuels Examination Facility (HFEF) Precision Gamma Scanner (PGS) system for this GECT application is considered. To test the feasibility, the response of the PGS system to idealized fission product distributions has been simulated using Monte Carlo radiation transport simulations. Previous work that applied similar techniques during the AGR-1 experiment will also be discussed as well as planned uses for the GECT technique during the post irradiation examination of the AGR-2 experiment. The GECT technique has also been applied to other irradiated nuclear fuel systems that were currently available in the HFEF hot cell including oxide fuel pins, metallic fuel pins, and monolithic plate fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Using an Advanced Distribution Management System Test Bed to Evaluate the Impact of Model Quality on Volt/VAR Optimization: Preprint

In this paper, we present a test bed for evaluating existing and future advanced distribution management system (ADMS) applications in a realistic laboratory setting, including other utility management systems and field equipment. We present an example of using it to evaluate the impact of the ADMS network model quality on a Volt/VAR optimization (VVO) application. The test bed integrates a commercial ADMS with a real-time simulation model of a utility distribution feeder. Representative power and controller hardware are integrated through hardware-in-the-loop (HIL) techniques. The performance of the ADMS VVO application is also evaluated for different levels of measurement density. Initial results indicate that a higher model quality achieves the highest possible energy savings while avoiding voltage violations, whereas a lower model quality results in increased energy savings but at the expense of more voltage violations.

ADMS↗

DOE OSTI2023

Arctic ice-ocean interactions in an 8-to-2 kilometer resolution global model

In the last decades, the Arctic climate has changed dramatically, with the loss of multiyear sea ice one of the clearest consequences. These changes have occurred on relatively rapid timescales, and both accurate short-term Arctic prediction (e.g., 10 days to three months) and climate projection of future Arctic scenarios present ongoing challenges. Here we describe a representation of the Arctic ocean and sea ice in a ultrahigh resolution simulation in which the horizontal grid mesh reduces from 8 km at the equator to 2 km at the poles (UH8to2) for the years 2017-2020. We find the simulation reproduces observed distributions of seasonal sea-ice thickness and concentration realistically, although concentration is biased low in the spring and summer and low biases in thickness are found in the central and eastern basins in the fall. Volume, fresh water, and heat transports through key passages are realistic, lying within observationally determined ranges. Climatological comparisons reveal that the UH8to2 Atlantic Water is shallower, warmer, and saltier than the World Ocean Atlas 2018 climatology for 2005-2017 in the eastern basin. Our analysis suggests that these biases, combined with a lack of stratification in the upper 100 m of the simulated ocean, contribute to the winter biases in modeled sea ice thickness. This relationship between biases in the sea ice and ocean points to a potential positive feedback within the model, illuminating challenges for long term model predictive power in a changing Arctic climate.

58 GEOSCIENCES↗

DOE OSTI2025

Generation of fast photoelectrons in strong-field emission from metal nanoparticles

We investigated the generation and control of fast photoelectrons (PEs) by exposing plasmonic nanoparticles (NPs) to short infrared (IR) laser pulses with peak intensities between 10 12 and 3 × 10 13 W/cm 2 . Our measured and numerically simulated PE momentum distributions demonstrate the extent to which PE yields and cutoff energies are controlled by the NP size, material, and laser peak intensity. For strong-field photoemission from spherical silver, gold, and platinum NPs with diameters between 10 and 100 nm our results confirm and surpass extremely high PEs cutoff energies, up to several hundred times the incident laser-pulse ponderomotive energy, found recently for gold nanospheres [Saydanzad et al., Nanophotonics 12, 1931 (2023)]. As reported previously for dielectric NPs [Rupp et al., J. Mod. Opt. 64, 995 (2017)], at higher intensities the cutoff energies we deduce from measured and simulated PE spectra tend to converge to a metal-independent limit. We expect these characteristics of light-induced electron emission from prototypical plasmonic metallic nanospheres to promote the understanding of the electronic dynamics in more complex plasmonic nanostructures and the design of nanoscale light-controlled plasmonic electron sources for photoelectronic devices of applied interest.

electron source↗