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DOE OSTI2015

Optimization of an on-board imaging system for extremely rapid radiation therapy

Purpose: Next-generation extremely rapid radiation therapy systems could mitigate the need for motion management, improve patient comfort during the treatment, and increase patient throughput for cost effectiveness. Such systems require an on-board imaging system that is competitively priced, fast, and of sufficiently high quality to allow good registration between the image taken on the day of treatment and the image taken the day of treatment planning. In this study, three different detectors for a custom on-board CT system were investigated to select the best design for integration with an extremely rapid radiation therapy system. Methods: Three different CT detectors are proposed: low-resolution (all 4 × 4 mm pixels), medium-resolution (a combination of 4 × 4 mm pixels and 2 × 2 mm pixels), and high-resolution (all 1 × 1 mm pixels). An in-house program was used to generate projection images of a numerical anthropomorphic phantom and to reconstruct the projections into CT datasets, henceforth called “realistic” images. Scatter was calculated using a separate Monte Carlo simulation, and the model included an antiscatter grid and bowtie filter. Diagnostic-quality images of the phantom were generated to represent the patient scan at the time of treatment planning. Commercial deformable registration software was used to register the diagnostic-quality scan to images produced by the various on-board detector configurations. The deformation fields were compared against a “gold standard” deformation field generated by registering initial and deformed images of the numerical phantoms that were used to make the diagnostic and treatment-day images. Registrations of on-board imaging system data were judged by the amount their deformation fields differed from the corresponding gold standard deformation fields—the smaller the difference, the better the system. To evaluate the registrations, the pointwise distance between gold standard and realistic registration deformation fields was computed. Results: By most global metrics (e.g., mean, median, and maximum pointwise distance), the high-resolution detector had the best performance but the medium-resolution detector was comparable. For all medium- and high-resolution detector registrations, mean error between the realistic and gold standard deformation fields was less than 4 mm. By pointwise metrics (e.g., tracking a small lesion), the high- and medium-resolution detectors performed similarly. For these detectors, the smallest error between the realistic and gold standard registrations was 0.6 mm and the largest error was 3.6 mm. Conclusions: The medium-resolution CT detector was selected as the best for an extremely rapid radiation therapy system. In essentially all test cases, data from this detector produced a significantly better registration than data from the low-resolution detector and a comparable registration to data from the high-resolution detector. The medium-resolution detector provides an appropriate compromise between registration accuracy and system cost.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Performance of wind assessment datasets in United States coastal areas

The atmospheric dynamics that occur near the intersection of land and water offer exciting and challenging opportunities for wind energy deployment in coastal locations. New models and tools are continually being developed in support of wind resource assessment, and three recent products are explored in this work for their performance in representing characteristics of the wind resource at coastal locations: the Global Wind Atlas 3 (GWA3), the 2023 National Offshore Wind dataset (NOW-23), and the wind climate simulations that are a component of the Wind Integration National Dataset (WIND) Toolkit Long-Term Ensemble Dataset (WTK-LED Climate). These relatively new products are freely available and user-friendly so that anyone – from a utility-scale developer to a resident or business owner – can evaluate the potential for wind energy generation at their location of interest. The validations in this work provide guidance on the accuracy of wind resource assessments for coastal customers interested in installing small or midsize wind turbines (≤ 1 MW in capacity) to support energy needs at the residential, business, or community scale, such as the island and remotely located participants of the U.S. Department of Energy's Energy Transitions Initiative Partnership Project. At 23 coastal locations across the United States, dataset performance varies according to different evaluation metrics. All three recent datasets tend to overestimate the observed coastal wind resource. GWA3 produces the smallest annual average wind speed relative errors, whereas WTK-LED Climate is in best agreement in terms of representing diurnal wind speed cycles. NOW-23 is the highest performing of the datasets for representing seasonal and interannual trends in the coastal wind resource. While GWA3 and WTK-LED Climate are relatively insensitive to the dataset output heights selected for wind resource assessment at small and midsize wind turbine hub heights (20–60 m), significant variation in the NOW-23 representation of wind shear across the wind profile in the lowest 100 m of the atmosphere leads to notable differences in wind speed estimates according to the dataset output heights selected for evaluation. GWA3 exhibits challenges in the representation of observed wind speed diurnal cycles at small and midsize turbine hub heights, likely due to the dataset's consistent treatment of hourly wind speed trends regardless of altitude.

17 WIND ENERGY↗

DOE OSTI2022

Multiphysics modeling of SOFC performance degradation caused by interface delamination and active layer cracking

In solid oxide device operation, delamination and cracking cause more catastrophic damage to cell life than other degradation mechanisms, leading to more rapid cell failure. The electrochemical performance degradation caused by electrode/electrolyte interface delamination and active layer cracking were investigated through in-house developed three-dimensional multiphysics simulations. Here the multiphysics simulations, fully calibrated against experimental datasets for button cells in a previous study, were extended to quantitatively investigate the effects of electrode/electrolyte interface delamination and active layer cracking. The simulated polarization curves and impedance behavior with various levels of delamination and cracking provided insights of the performance degradation. Furthermore, the local current distributions within the cell were analyzed for three different operating modes: constant voltage, constant current, and constant power. Finally, a practical strategy was proposed to mitigate the performance degradation in the realistic cell operations, extending overall cell lifetime.

08 HYDROGEN↗

DOE OSTI2020

Coarse grained simulation of convectively driven turbulent mixing, transition, and turbulence decay

Accurate predictions with quantifiable uncertainties are essential to many practical turbulent flow applications exhibiting extreme geometrical complexity and broad ranges of length and time scales. Under-resolved computer simulations are typically unavoidable in such applications, and implicit large-eddy simulation (ILES) often becomes the effective strategy. In this work, we focus on assessing ILES initialized with well-characterized 25 6 3 homogeneous isotropic turbulence datasets generated with direct numerical simulation (DNS). ILES solutions based on the LANL xRAGE code are studied as function of resolution for 6 4 3 , 12 8 3 , 25 6 3 , and 51 2 3 grids. ILES performance of new directionally-unsplit high-order numerical hydrodynamics algorithms in xRAGE is examined in this context. Compared to the initial 25 6 3 DNS, we find longer inertial subranges and higher turbulence Reynolds number (Re) for 25 6 3 and 51 2 3 xRAGE — attributed to having linked DNS (Navier–Stokes based) solutions to nominally inviscid (higher Re) Euler based ILES solutions. For fixed 25 6 3 resolution, we find that significantly larger simulated turbulence Re can be achieved with the higher-order unsplit (vs. split) discretizations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

How does ion temperature gradient turbulence depend on magnetic geometry? Insights from data and machine learning

Magnetic geometry has a significant effect on the level of turbulent transport in fusion plasmas. Here, we model and analyse this dependence using multiple machine learning methods and a dataset of >200 000 nonlinear gyrokinetic simulations of ion-temperature-gradient turbulence in diverse non-axisymmetric geometries. The dataset is generated using a large collection of both optimised and randomly generated stellarator equilibria. At fixed gradients and other input parameters, the turbulent heat flux varies between geometries by several orders of magnitude. Trends are apparent among the configurations with particularly high or particularly low heat flux. Regression and classification techniques from machine learning are then applied to extract patterns in the dataset. Due to a symmetry of the gyrokinetic equation, the heat flux and regressions thereof should be invariant to translations of the raw features in the parallel coordinate, similar to translation invariance in computer vision applications. Multiple regression models including convolutional neural networks (CNNs) and decision trees can achieve reasonable predictive power for the heat flux in held-out test configurations, with highest accuracy for the CNNs. Using Spearman correlation, sequential feature selection and Shapley values to measure feature importance, it is consistently found that the most important geometric lever on the heat flux is the flux surface compression in regions of bad curvature. The second most important geometric feature relates to the magnitude of geodesic curvature. These two features align remarkably with surrogates that have been proposed based on theory, while the methods here allow a natural extension to more features for increased accuracy. The dataset, released with this publication, may also be used to test other proposed surrogates, and we find that many previously published proxies do correlate well with both the heat flux and stability boundary.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Dataset, Code, and Models for Training Deep Learning Potentials for Low Temperature Plasma-Surface Interactions

This repository contains datasets, training scripts, and finished models, and test simulations used in the development of DeepREBO— a machine-learned interatomic potential trained to emulate the REBO2 empirical potential. The data was generated to study deep potential development for simulations of plasma-surface interactions. It uses an active learning framework, starting from a minimal dataset and iteratively expanding it. Included are those generated datasets, the trained models, and simulations used to evaluate the performance of the training process. This resource supports reproducibility and provides a reference framework for training deep potentials in plasma-surface interaction studies.

active learning↗

DOE OSTI2013

Characterization of statistical prior image constrained compressed sensing (PICCS): II. Application to dose reduction

Purpose: The ionizing radiation imparted to patients during computed tomography exams is raising concerns. This paper studies the performance of a scheme called dose reduction using prior image constrained compressed sensing (DR-PICCS). The purpose of this study is to characterize the effects of a statistical model of x-ray detection in the DR-PICCS framework and its impact on spatial resolution. Methods: Both numerical simulations with known ground truth and in vivo animal dataset were used in this study. In numerical simulations, a phantom was simulated with Poisson noise and with varying levels of eccentricity. Both the conventional filtered backprojection (FBP) and the PICCS algorithms were used to reconstruct images. In PICCS reconstructions, the prior image was generated using two different denoising methods: a simple Gaussian blur and a more advanced diffusion filter. Due to the lack of shift-invariance in nonlinear image reconstruction such as the one studied in this paper, the concept of local spatial resolution was used to study the sharpness of a reconstructed image. Specifically, a directional metric of image sharpness, the so-called pseudopoint spread function (pseudo-PSF), was employed to investigate local spatial resolution. Results: In the numerical studies, the pseudo-PSF was reduced from twice the voxel width in the prior image down to less than 1.1 times the voxel width in DR-PICCS reconstructions when the statistical model was not included. At the same noise level, when statistical weighting was used, the pseudo-PSF width in DR-PICCS reconstructed images varied between 1.5 and 0.75 times the voxel width depending on the direction along which it was measured. However, this anisotropy was largely eliminated when the prior image was generated using diffusion filtering; the pseudo-PSF width was reduced to below one voxel width in that case. In the in vivo study, a fourfold improvement in CNR was achieved while qualitatively maintaining sharpness; images also had a qualitatively more uniform noise spatial distribution when including a statistical model. Conclusions: DR-PICCS enables to reconstruct CT images with lower noise than FBP and the loss of spatial resolution can be mitigated to a large extent. The introduction of statistical modeling in DR-PICCS may improve some noise characteristics, but it also leads to anisotropic spatial resolution properties. A denoising method, such as the directional diffusion filtering, has been demonstrated to reduce anisotropy in spatial resolution effectively when it was combined with DR-PICCS with statistical modeling.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Model Data Archive for Manuscript Titled "Evaluation of a Coupled Surface–Subsurface Hydrologic Model Using Dense Water‑Level Sensors in a Mixed Urban–Rural Watershed"

This archive provides scripts, input files, and datasets used for the implementation and evaluation of a fully coupled surface–subsurface hydrologic model in the Neches River Basin, southeast Texas. The study uses the Advanced Terrestrial Simulator (ATS) to simulate coupled surface–subsurface hydrologic processes over a mixed urban–rural watershed and evaluates model performance using a dense network of 136 in situ water-level sensors, nine U.S. Geological Survey (USGS) stream gauges, and SSEBop-derived evapotranspiration estimates during the period October 2014–June 2024. The workflow is implemented primarily in Python 3 using the Watershed Workflow package. The Jupyter notebooks can be executed using open-source software such as Anaconda JupyterLab or Visual Studio Code. Other data files include TXT, CSV, XML, SHP, TIF, NetCDF, HDF5, and ExodusII files, which can be processed using the provided Python scripts. ATS input files are provided in XML format and can be edited using any commonly used text editor. This archive contains: *Scripts and input files used to generate the ATS model setup, including watershed discretization, mesh generation, parameter mapping, and model configuration. *Jupyter notebooks used for preprocessing observational data, evaluating streamflow, water levels, and evapotranspiration, computing performance metrics, and generating the figures presented in the manuscript. *ATS simulation outputs and processed observational datasets, including OneRain and DD6 water-level sensors, USGS streamflow observations, GIS data, and supporting spatial datasets used throughout the study.

Dense water-level sensor network↗

NASA NTRS2012

2D Radiative Processes Near Cloud Edges

Because of the importance and complexity of dynamical, microphysical, and radiative processes taking place near cloud edges, the transition zone between clouds and cloud free air has been the subject of intense research both in the ASR program and in the wider community. One challenge in this research is that the one-dimensional (1D) radiative models widely used in both remote sensing and dynamical simulations become less accurate near cloud edges: The large horizontal gradients in particle concentrations imply that accurate radiative calculations need to consider multi-dimensional radiative interactions among areas that have widely different optical properties. This study examines the way the importance of multidimensional shortwave radiative interactions changes as we approach cloud edges. For this, the study relies on radiative simulations performed for a multiyear dataset of clouds observed over the NSA, SGP, and TWP sites. This dataset is based on Microbase cloud profiles as well as wind measurements and ARM cloud classification products. The study analyzes the way the difference between 1D and 2D simulation results increases near cloud edges. It considers both monochromatic radiances and broadband radiative heating, and it also examines the influence of factors such as cloud type and height, and solar elevation. The results provide insights into the workings of radiative processes and may help better interpret radiance measurements and better estimate the radiative impacts of this critical region.

Varnai, T.↗

NASA NTRS2004

Simulating Virtual Terminal Area Weather Data Bases for Use in the Wake Vortex Avoidance System (Wake VAS) Prediction Algorithm

During the research project, sounding datasets were generated for the region surrounding 9 major airports, including Dallas, TX, Boston, MA, New York, NY, Chicago, IL, St. Louis, MO, Atlanta, GA, Miami, FL, San Francico, CA, and Los Angeles, CA. The numerical simulation of winter and summer environments during which no instrument flight rule impact was occurring at these 9 terminals was performed using the most contemporary version of the Terminal Area PBL Prediction System (TAPPS) model nested from 36 km to 6 km to 1 km horizontal resolution and very detailed vertical resolution in the planetary boundary layer. The soundings from the 1 km model were archived at 30 minute time intervals for a 24 hour period and the vertical dependent variables as well as derived quantities, i.e., 3-dimensional wind components, temperatures, pressures, mixing ratios, turbulence kinetic energy and eddy dissipation rates were then interpolated to 5 m vertical resolution up to 1000 m elevation above ground level. After partial validation against field experiment datasets for Dallas as well as larger scale and much coarser resolution observations at the other 8 airports, these sounding datasets were sent to NASA for use in the Virtual Air Space and Modeling program. The application of these datasets being to determine representative airport weather environments to diagnose the response of simulated wake vortices to realistic atmospheric environments. These virtual datasets are based on large scale observed atmospheric initial conditions that are dynamically interpolated in space and time. The 1 km nested-grid simulated datasets providing a very coarse and highly smoothed representation of airport environment meteorological conditions. Details concerning the airport surface forcing are virtually absent from these simulated datasets although the observed background atmospheric processes have been compared to the simulated fields and the fields were found to accurately replicate the flows surrounding the airport where coarse verification data were available as well as where airport scale datasets were available.

Kaplan, Michael L.↗

DOE OSTI2024

Attribute-Aware RBFs: Interactive Visualization of Time Series Particle Volumes Using RT Core Range Queries

Smoothed-particle hydrodynamics (SPH) is a mesh-free method used to simulate volumetric media in fluids, astrophysics, and solid mechanics. Visualizing these simulations is problematic because these datasets often contain millions, if not billions of particles carrying physical attributes and moving over time. Radial basis functions (RBFs) are used to model particles, and overlapping particles are interpolated to reconstruct a high-quality volumetric field; however, this interpolation process is expensive and makes interactive visualization difficult. Existing RBF interpolation schemes do not account for color-mapped attributes and are instead constrained to visualizing just the density field. To address these challenges, we exploit ray tracing cores in modern GPU architectures to accelerate scalar field reconstruction. We use a novel RBF interpolation scheme to integrate per-particle colors and densities, and leverage GPU-parallel tree construction and refitting to quickly update the tree as the simulation animates over time or when the user manipulates particle radii. We also propose a Hilbert reordering scheme to cluster particles together at the leaves of the tree to reduce tree memory consumption. Finally, we reduce the noise of volumetric shadows by adopting a spatially temporal blue noise sampling scheme. Our method can provide a more detailed and interactive view of these large, volumetric, time-series particle datasets than traditional methods, leading to new insights into these physics simulations.

Particle Volumes↗

DOE OSTI2023

Enhancing Nanoparticle Detection in Interferometric Scattering (iSCAT) Microscopy Using a Mask R-CNN

Interferometric scattering microscopy (iSCAT) is a label-free optical microscopy technique that enables imaging of individual nano-objects such as nanoparticles, viruses, and proteins. Essential to this technique is the suppression of background scattering and identification of signals from nano-objects. In the presence of substrates with high roughness, scattering heterogeneities in the background, when coupled with tiny stage movements, cause features in the background to be manifested in background-suppressed iSCAT images. Traditional computer vision algorithms detect these background features as particles, limiting the accuracy of object detection in iSCAT experiments. Here, in this paper, we present a pathway to improve particle detection in such situations using supervised machine learning via a mask region-based convolutional neural network (mask R-CNN). Using a model iSCAT experiment of 19.2 nm gold nanoparticles adsorbing to a rough layer-by-layer polyelectrolyte film, we develop a method to generate labeled datasets using experimental background images and simulated particle signals and train the mask R-CNN using limited computational resources via transfer learning. We then compare the performance of the mask R-CNN trained with and without inclusion of experimental backgrounds in the dataset against that of a traditional computer vision object detection algorithm, Haar-like feature detection, by analyzing data from the model experiment. Results demonstrate that including representative backgrounds in training datasets improved the mask R-CNN in differentiating between background and particle signals and elevated performance by markedly reducing false positives. The methodology for creating a labeled dataset with representative experimental backgrounds and simulated signals facilitates the application of machine learning in iSCAT experiments with strong background scattering and thus provides a useful workflow for future researchers to improve their image processing capabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Triplet correlation functions in liquid water

Triplet correlations have been shown to play a crucial role in the transformation of simple liquids to anomalous tetrahedral fluids [M. Singh, D. Dhabal, A. H. Nguyen, V. Molinero, and C. Chakravarty, Phys. Rev. Lett. 112, 147801 (2014)]. Here we examine triplet correlation functions for water, arguably the most important tetrahedral liquid, under ambient conditions, using configurational ensembles derived from molecular dynamics (MD) simulations and reverse Monte Carlo (RMC) datasets fitted to experimental scattering data. Four different RMC data sets with widely varying hydrogen-bond topologies fitted to neutron and x-ray scattering data are considered [K. T. Wikfeldt, M. Leetmaa, M. P. Ljungberg, A. Nilsson, and L. G. M. Pettersson, J. Phys. Chem. B 113, 6246 (2009)]. Molecular dynamics simulations are performed for two rigid-body effective pair potentials (SPC/E and TIP4P/2005) and the monatomic water (mW) model. Triplet correlation functions are compared with other structural measures for tetrahedrality, such as the O–O–O angular distribution function and the local tetrahedral order distributions. In contrast to the pair correlation functions, which are identical for all the RMC ensembles, the O–O–O triplet correlation function can discriminate between ensembles with different degrees of tetrahedral network formation with the maximally symmetric, tetrahedral SYM dataset displaying distinct signatures of tetrahedrality similar to those obtained from atomistic simulations of the SPC/E model. Triplet correlations from the RMC datasets conform closely to the Kirkwood superposition approximation, while those from MD simulations show deviations within the first two neighbour shells. The possibilities for experimental estimation of triplet correlations of water and other tetrahedral liquids are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Multi-fidelity equations of state and transport coefficient datasets for pulsed-power applications

Reliably simulating experiments relevant to the National Nuclear Security Administration (NNSA) requires a detailed description of material properties across a wide range of conditions. Such properties include the equations of state, charged-particle transport coefficients, and optical properties like the opacity. Together, these properties make up the material models used in radiation-magnetohydrodynamic simulations of nuclear fusion experiments. Many of these models do not incorporate uncertainties in the data used to produce them. It is unknown whether these uncertainties significantly impact the interpretation of simulation results and diagnostics. The purpose of this work is to quantify how such uncertainties impact simulations of pulsed-power experiments. We accomplished this task by first assessing discrepancies between approaches used to generate the data. This included bringing together members of the high-energy-density community spanning the three NNSA laboratories and multiple universities. Then, using these data, we developed a general framework that systematically incorporates physical uncertainties within the material models suitable for uncertainty quantification analyses. The framework utilizes machine learning, Bayesian inference, and incorporates multi-fidelity datasets. We demonstrated the framework by quantifying the impact that material model uncertainties have on simulations of pulsed-power experiments underway on Z at Sandia National Laboratories. As a result of this work, we discovered that modest uncertainties in material models (roughly 20%) correspond to significant uncertainties in the outputs from simulations. Our framework has enabled rapid construction of material models through an automated procedure and allows for the generation of material models of interest to the NNSA.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Towards improved parameterization of a macroscale hydrologic model in a discontinuous permafrost boreal forest ecosystem

Modeling hydrological processes in the Alaskan sub-arctic is challenging because of the extreme spatial heterogeneity in soil properties and vegetation communities. Nevertheless, modeling and predicting hydrological processes is critical in this region due to its vulnerability to the effects of climate change. Coarse-spatial-resolution datasets used in land surface modeling pose a new challenge in simulating the spatially distributed and basin-integrated processes since these datasets do not adequately represent the small-scale hydrological, thermal, and ecological heterogeneity. The goal of this study is to improve the prediction capacity of mesoscale to large-scale hydrological models by introducing a small-scale parameterization scheme, which better represents the spatial heterogeneity of soil properties and vegetation cover in the Alaskan sub-arctic. The small-scale parameterization schemes are derived from observations and a sub-grid parameterization method in the two contrasting sub-basins of the Caribou Poker Creek Research Watershed (CPCRW) in Interior Alaska: one nearly permafrost-free (LowP) sub-basin and one permafrost-dominated (HighP) sub-basin. The sub-grid parameterization method used in the small-scale parameterization scheme is derived from the watershed topography. We found that observed soil thermal and hydraulic properties – including the distribution of permafrost and vegetation cover heterogeneity – are better represented in the sub-grid parameterization method than the coarse-resolution datasets. Parameters derived from the coarse-resolution datasets and from the sub-grid parameterization method are implemented into the variable infiltration capacity (VIC) mesoscale hydrological model to simulate runoff, evapotranspiration (ET), and soil moisture in the two sub-basins of the CPCRW. Simulated hydrographs based on the small-scale parameterization capture most of the peak and low flows, with similar accuracy in both sub-basins, compared to simulated hydrographs based on the coarse-resolution datasets. On average, the small-scale parameterization scheme improves the total runoff simulation by up to 50 % in the LowP sub-basin and by up to 10 % in the HighP sub-basin from the large-scale parameterization. This study shows that the proposed sub-grid parameterization method can be used to improve the performance of mesoscale hydrological models in the Alaskan sub-arctic watersheds.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

An Intercomparison of GCM and RCM Dynamical Downscaling for Characterizing the Hydroclimatology of California and Nevada

Abstract Dynamical downscaling is a widely used technique to properly capture regional surface heterogeneities that shape the local hydroclimatology. However, in the context of dynamical downscaling, the impacts on simulation fidelity have not been comprehensively evaluated across many user-specified factors, including the refinements of model horizontal resolution, large-scale forcing datasets, and dynamical cores. Two global-to-regional downscaling methods are used to assess these: specifically, the variable-resolution Community Earth System Model (VR-CESM) and the Weather Research and Forecasting (WRF) Model with horizontal resolutions of 28, 14, and 7 km. The modeling strategies are assessed by comparing the VR-CESM and WRF simulations with consistent physical parameterizations and grid domains. Two groups of WRF Models are driven by either the NCEP reanalysis dataset (WRF_NCEP) or VR-CESM7 results (WRF_VRCESM) to evaluate the effects of large-scale forcing datasets. The simulated hydroclimatologies are compared with reference datasets for key properties including total precipitation, snow cover, snow water equivalent (SWE), and surface temperature. The large-scale forcing datasets are critical to the WRF simulations of total precipitation but not surface temperature, controlled by the wind field and atmospheric moisture transport at the ocean boundary. No significant benefit is found in the regional average simulated hydroclimatology by increasing horizontal resolution refinement from 28 to 7 km, probably due to the systematic biases from the diagnostic treatment of rainfall and snowfall in the microphysics scheme. The choice of dynamical core has little impact on total precipitation but significantly determines simulated surface temperature, which is affected by the snow-albedo feedback in winter and soil moisture estimations in summer.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Data Science Shows that Entropy Correlates with Accelerated Zeolite Crystallization in Monte Carlo Simulations

We have performed a data science study of Monte Carlo simulation trajectories to understand factors that can accelerate formation of zeolite nanoporous crystals, a process that can take days or even weeks. In previous work, Monte Carlo simulations predicted and experiments confirmed that using a secondary organic structure-directing agent (OSDA) accelerates crystallization of all-silica LTA zeolite, with experiments finding a three-fold speedup [PCCP 24, 142-148 (2022)]. However, it remains unclear what physical factors cause the speed-up. Here, we apply data science to analyze the simulation trajectories to discover what drives accelerated zeolite crystallization in Monte Carlo going from a one-OSDA synthesis (1OSDA) to a two-OSDA version (2OSDA). We encoded simulation snapshots using the Smooth Overlap of Atomic Positions approach, which represents all 2- and 3-body correlations within a given cutoff distance. Principal component analyses failed to discriminate datasets of structures from 1OSDA and 2OSDA simulations, while the Support Vector Machine (SVM) approach succeeded at classifying such structures with an area-under-curve (AUC) score of 0.99 (where AUC = 1 is a perfect classification) with all 3-body correlations, and as high as 0.94 with only 2-body correlations. SVM decision functions reveal relatively broad / narrow histograms for 1OSDA / 2OSDA datasets, suggesting that the two simulations differ strongly in information heterogeneity. Informed by these results, we performed pair (2-body) entropy calculations during crystallization, resulting in entropy differences that semi-quantitatively account for the speedup observed in the previous Monte Carlo simulations. We conclude that altering synthesis conditions in ways that substantially changes the entropy of labile silica networks may accelerate zeolite crystallization, and we discuss possible approaches for achieving such acceleration.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2025

Block Island Noise Modeling Data

Noise propagation near Block Island was simulated to assess environmental impacts of impact pile driving during wind turbine construction. Computational models complement field-recorded acoustic data, providing insights into sound attenuation, spectral variability, and propagation dynamics. The dataset includes: 1. Propagation Models: Simulated underwater sound fields documenting sound pressure and directional variability across frequency bands and distances. 2. Spectral Analysis (LTSA): Long-term averages and processed outputs calculating acoustic intensity over time. 3. Visualization Files: Graphs, 2D/3D simulation results, and reference calculations used in sound modeling.

17 WIND ENERGY↗