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At least 91 records · Page 5

Multiscale Flow for robust and optimal cosmological analysis

We propose Multiscale Flow, a generative Normalizing Flow that creates samples and models the field-level likelihood of two-dimensional cosmological data such as weak lensing. Multiscale Flow uses hierarchical decomposition of cosmological fields via a wavelet basis and then models different wavelet components separately as Normalizing Flows. The log-likelihood of the original cosmological field can be recovered by summing over the log-likelihood of each wavelet term. This decomposition allows us to separate the information from different scales and identify distribution shifts in the data such as unknown scale-dependent systematics. The resulting likelihood analysis can not only identify these types of systematics, but can also be made optimal, in the sense that the Multiscale Flow can learn the full likelihood at the field without any dimensionality reduction. We apply Multiscale Flow to weak lensing mock datasets for cosmological inference and show that it significantly outperforms traditional summary statistics such as power spectrum and peak counts, as well as machine learning–based summary statistics such as scattering transform and convolutional neural networks. We further show that Multiscale Flow is able to identify distribution shifts not in the training data such as baryonic effects. Finally, we demonstrate that Multiscale Flow can be used to generate realistic samples of weak lensing data.

79 ASTRONOMY AND ASTROPHYSICS↗

PFLOTRAN modeling data and scripts associated with “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the publication “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics” submitted to Water Resources Research (Terry et al. 2025). The data package contains the groundwater modeling dataset from PFLOTRAN software. It includes the python script for mesh generation, boundary condition setting, PFLOTRAN input deck formation and postprocessing. It couples groundwater flow and species transport for Hanford Reach river corridor and pipelines the model generation and processing. This model can be used to easily generate the model and analysis for Hanford site. It can also be adjusted to other hydrologic area with ease. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. The data package consists of 6 folders: (1) “data” contains all necessary data as input and intermediate data for processing; (2) “mesh” contains all mesh related files to generate mesh in Hanford Reach river corridor; (3) “model_run” contains the generated script for PFLOTRAN modeling; (4) “notebooks” contains all the Python script to generate the model; (5) “output” contains all the output from the computation; (6) “postprocessing” contains the Python script to generate scientific figure for manuscript. All files are .csv (comma-separated values), .h5 (HDF5 format), .in (input files), .ipynb (Jupyter notebooks), .p (Python pickle), .png (images), .PNG (images), .py (Python scripts), .pyc (Python bytecode), .r (R scripts), .sh (shell scripts), .txt (text files), .vtu (3D mesh/visualization format), .xz (compressed archive), or .zip (compressed archive).

54 ENVIRONMENTAL SCIENCES↗

Certification and prediction of post-disturbance states in dynamic security assessment

Dynamic security assessment usually involves the simulation of system dynamics under large disturbances. The instant large disturbance occurs, the post-disturbance state of the system could deviate significantly from the pre-disturbance one. It is desirable and necessary to develop an efficient method to certify the existence of state and predict the approximate post-disturbance state because: (1) faster warning can be made in online assessment; and (2) the dynamic simulator can be given better initial values to calculate precise solutions, which prevents convergence failure brought on by poor initial values. We propose a novel approach for efficiently certifying and predicting the post-disturbance states in dynamic security assessment. Based on the fixed-point power flow mapping approach applied to salient pole generator models, the criterion for determining the existence and uniqueness of the post-disturbance solution is derived, and the bounds of post-disturbance solution can be rigorously characterized.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Derivation of heterogeneous material distributions and their sensitivity to HM-coupled two-phase flow models exemplified with the LASGIT experiment

Abstract Advective gas transport in bentonite, a possible buffer material in repositories for radioactive materials, is difficult to simulate in numerical continuum models, partly due to the complicated microstructure of bentonite. To generate reliable models of repositories nevertheless, spatially distributed heterogeneous material properties can be used to allow localization of gas flow. In this study, a pore-size-dependent stochastic approach of the gas entry pressure is derived from Mercury Intrusion Porosimetry, which is used to replicate measurements from the LASGIT experiment. In addition, three benchmark tests are simulated to investigate the dependence of heterogeneous distributions of material properties on the mesh discretization, the temporal dependence, and the coupling between the processes influenced by the heterogeneous parameters. The numerical modeling results of the LASGIT experiment show that the onset of gas flow into the system and the subsequent increase in pressure and stress can be well reproduced using heterogeneous distributions. Compared to a model with homogeneous material properties, heterogeneous distributions may allow the generation of dilatancy-controlled microfractures—an important feature with regard to the advective gas flow in bentonites. However, it can be observed that the heterogeneous distributions in LASGIT are less significant, as technical gaps or differences in material types could have a greater impact.

Environmental Sciences & Ecology↗

Multiscale Normalizing Flows for Gauge Theories

Scale separation is an important physical principle that has previously enabled algorithmic advances such as multigrid solvers. Previous work on normalizing flows has been able to utilize scale separation in the context of scalar field theories, but the principle has been largely unexploited in the context of gauge theories. This work gives an overview of a new method for generating gauge fields using hierarchical normalizing flow models. This method builds gauge fields from the outside in, allowing different parts of the model to focus on different scales of the problem. Numerical results are presented for $U(1)$ and $SU(3)$ gauge theories in 2, 3, and 4 spacetime dimensions.

Abbott, Ryan↗

Integrating a Water Tracer Model Into WRF‐Hydro for Characterizing the Effect of Lateral Flow in Hydrologic Simulations

Abstract Most current land models approximate terrestrial hydrological processes as one‐dimensional vertical flow, neglecting lateral water movement from ridges to valleys. Such lateral flow is fundamental at catchment scales and becomes crucial for finer‐scale land models. To test the effect of incorporating lateral flow toward three‐dimensional representations of hydrological processes in the next generation land models, we integrate a water tracer model into the WRF‐Hydro framework to track water movement from precipitation to discharge and evapotranspiration. This hydrologic‐tracer integrated system allows us to identify the key mechanisms by which lateral flow affects the flow paths and transit times in WRF‐Hydro. By comparing modeling experiments with and without lateral routing in two contrasting catchments, we determine the impacts of lateral flow on the transit times of precipitation event‐water. Results show that with limited hydrologic connectivity, lateral flow extends the transit times by reducing (increasing) event‐water drainage loss (accumulation) in ridges (valleys) and allowing reinfiltration of infiltration‐excess flow, which is missing in most land models. On the contrary with high hydrologic connectivity, lateral flow can effectively accelerate the water release to streams and reduce the transit time. However, the transit times are substantially underestimated by the model compared with isotope‐derived estimates, indicating model limitations in representing flow paths and transit times. This study provides some insights on the fundamental differences in terrestrial hydrology simulated by land models with and without lateral flow representation.

54 ENVIRONMENTAL SCIENCES↗

Machine Learning Based Prediction of Airflow Maldistribution in A-Type Heat Exchangers

Airflow maldistribution is one of the primary causes of performance degradation in air-to refrigerant heat exchangers (HX) and has been shown to decrease heat transfer by as much as 35%. As a result, many units are oversized to meet the target capacity, resulting in increased system cost and refrigerant charge. Several studies have explored how characteristics like package type and HX geometry impact the flow profile, but results are restricted to a limited range of parameters and cannot be extrapolated to new designs. In this work, a machine learning (ML) model is trained to predict the inlet flow profile of dry air entering A-type HXs across a broad range of geometries and conditions. Flow profiles are generated using a porous media CFD model and used to train an Artificial Neural Network (ANN) which exhibits maximum and average relative L2 norm errors of 0.48 and 0.05. Additionally, these predictions take less than a second to generate resulting in a speed up factor of 2.42E5 compared to CFD. Component-level simulations are conducted to determine the performance degradation resulting from the predicted airflow maldistribution profiles. The new ML model will enable rapid and accurate prediction of performance degradation resulting from airflow maldistribution in A-type HXs, allowing for more accurate and cost-effective HX design.

42 ENGINEERING↗

Calibrating Bayesian generative machine learning for Bayesiamplification

Recently, combinations of generative and Bayesian deep learning have been introduced in particle physics for both fast detector simulation and inference tasks. These neural networks aim to quantify the uncertainty on the generated distribution originating from limited training statistics. The interpretation of a distribution-wide uncertainty however remains ill-defined. We show a clear scheme for quantifying the calibration of Bayesian generative machine learning models. For a Continuous Normalizing Flow applied to a low-dimensional toy example, we evaluate the calibration of Bayesian uncertainties from either a mean-field Gaussian weight posterior, or Monte Carlo sampling network weights, to gauge their behaviour on unsteady distribution edges. Well calibrated uncertainties can then be used to roughly estimate the number of uncorrelated truth samples that are equivalent to the generated sample and clearly indicate data amplification for smooth features of the distribution.

97 MATHEMATICS AND COMPUTING↗

A framework for calibrating and validating an air loop dynamic model in an HVAC system in Modelica

The use of Modelica for simulating the dynamic behaviors of building heating, ventilation, and air conditioning (HVAC) systems has gained popularity. Calibration of a model that represents large and complex HVAC systems in Modelica involves the determination of hundreds of parameters using real-world operation data. Considering the coupling effects among various components, such a calibration process is complex and time-consuming. In this study, we propose a systematic framework to efficiently calibrate and validate a complex HVAC system model in Modelica. The framework includes strategies to solicit real-system operation data and to decouple the model. The goal of this calibration framework is to accurately and efficiently determine a set of Modelica model parameters that provide a good match between the simulated and real system behaviors. To demonstrate the validity of the framework, it was applied to calibrate the parameters of a Modelica model of the air loop subsystem of a real AHU-VAV system. The results show that the calibrated model can generate simulated results, including VAV air flow rate, outdoor air flow, and fan power consumption, that match well with the operational data of the real system. The coefficient of the variation of the root mean square error, CV(RMSE), of the air flow rate and power consumption are 14.6 % and 11.5 %, respectively. The results prove that the framework is valid and effective, and it can be used to calibrate other complex HVAC system Modelica models in the future.

Li, Yicheng↗

Model, data, and code for paper "Modeling of streamflow in a 30-kilometer-long reach spanning 5 years using OpenFOAM 5.x"

The data package includes data, model, and code that support the analyses and conclusions in the paper titled “modeling of streamflow in a 30-kilometer-long reach spanning 5 years using OpenFOAM 5.x”. The primary goal of this paper is to demonstrate that key streamflow properties such as water depth, flow velocity, and dynamic pressure in a natural river at 30-kilometer scale over 5 years can be reliably and efficiently modeled using the computational framework presented in this paper. To support the paper, various data types from remote sensing, field observations, and computational models are used. Specific details are described as follows. Firstly, the river bathymetry data was obtained from a Light Detection and Ranging (LiDAR) survey. This data is then converted to a triangulated surface format, STL, for mesh generation in OpenFOAM. The STL data can be found in Model_Setups/BaseCase_2013To2015/constant/triSurface. The OpenFOAM mesh generated using this STL file can be found in constant/polyMesh. Other model setups, boundary and initial conditions can be found in /system and /0.org under folder BaseCase_2013To2015. A similar data structure can also be found in BaseCase_2018To2019 for the simulations during 2018 and 2019. Secondly, the OpenFOAM simulations need the upstream discharge and water depth information at the upstream boundary to drive the model. These data are generated from a one-dimensional hydraulic model and the data can be found under the folder Model_Setups /1D model Mass1 data. The mass1_65.csv and mass1_191.csv files include the results of the 1D model at the model inlet and outlet, respectively. The Matlab source code Mass1ToOFBC20182019.m is used to convert these data into OpenFOAM boundary condition setups.With the above OpenFOAM model, it can generate data for water surface elevation, flow velocity, and dynamic pressure. In this paper, the water surface elevation was measured at 7 locations during different periods between 2011 and 2019. The exact survey locations (see Fig1_SurveyLocations.txt) can be found in folder Fig_1. The variation of water stage over time at the 7 locations can be found in folder /Observation_WSE. The data type include .txt, .csv, .xlsx, and .mat. The .mat data can be loaded by Matlab.We also measured the flow velocities at 12 cross-sections along the river. At each cross-section, we recorded the x, y locations, depth, three velocity components u,v,w. These data are saved to a Matlab format which can be found under folder /Observation_Velocity and /Fig_1. The relative locations of velocity survey locations to the river bathymetry can be found in Figure 1c.The water stage data at the 7 locations from OpenFOAM, 1D, and 2D hydraulic models are also provided to evaluate the long-term performance of 3D models vs 1D/2D models. The water stage data for the 7 locations from OpenFOAM have been saved to .mat format and can be found in /OpenFOAM_WSE. The water stage data from the 1D model are saved in .csv format and can be found in /Mass1_WSE. The water stage from the 2D model is saved as .mat format and can be found in / Mass2_WSEIn addition, the OpenFOAM model outputs the information of hydrostatic and hydrodynamic pressure. They are saved as .mat format under folder /Fig_11/2013_1. As the files are too large, we only uploaded the data for January 2013. The area of different ratio of dynamic pressure to static pressure for all simulation range, i.e., 2013-2015, are saved to .mat format. They can be found in /Fig_11/PA. Further, the data of wall clock time versus the solution time of the OpenFOAM modeling are also saved to .mat format under folder /Fig_13/LogsMat. In summary, the data package contains seven data types, including .txt, .csv, .xlsx, .dat, .stl, .m, and .mat. The former 4 types can be directly open using a text editor or Microsoft Office. The .mat format needs to be read by Matlab. The Matlab source code .m files need to be run with Matlab. The OpenFOAM setups can be visualized in ParaView. The .stl file can be opened in ParaView or Blender. The data in subfolders Fig_1 to Fig_10 and Fig_12 are copied from the aforementioned data folders to generate specific figures for the paper. A readME.txt file is included in each subfolder to further describe how the data in each folder are generated and used to support the paper.Please use the data package's DOI to cite the data package. Please contact yunxiang.chen@pnnl.gov if you need more data related to the paper.

54 ENVIRONMENTAL SCIENCES↗

Efficient Monte Carlo event generation for neutrino-nucleus exclusive cross sections

Modern neutrino-nucleus cross section computations need to incorporate sophisticated nuclear models to achieve greater predictive precision. However, the computational complexity of these advanced models often limits their practicality for experimental analyses. To address this challenge, we introduce a new Monte Carlo method utilizing normalizing flows to generate surrogate cross sections that closely approximate those of the original model while significantly reducing computational overhead. As a case study, we built a Monte Carlo event generator for the neutrino-nucleus cross section model developed by the Ghent group. This model employs a Hartree-Fock procedure to establish a quantum mechanical framework in which both the bound and scattering nucleon states are solutions to the mean-field nuclear potential. The surrogate cross sections generated by our method demonstrate excellent accuracy with a relative effective sample size of more than 98.4%, providing a computationally efficient alternative to traditional Monte Carlo sampling methods for differential cross sections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Creation of Synthetic Electric Grids (SPP/MISO) Supporting PERFORM (Final Report)

Over the course of the project, two “realistic but not real” synthetic transmission-level grid models over the SPP-MISO and ERCOT footprints were created to provide more realistic data and increase the reliability and resiliency of the grids under a variety of scenarios. The synthetic ERCOT transmission grid is compatible with the distribution grid developed in collaboration with NREL. All generators are based on the EIA 860 data and a column with EIA plant code and Gen ID is added to generators of both grids so that they can be easily mapped. The improvements are also made to electric grids including N-1 contingencies with some remedial actions, improving the transmission lines to avoid lines in lakes, including an HVDC line to the SPP-MISO case, providing several generator parameters and their temporal constraints that were not included in EIA 860 form, generators’ cost curves, load offer curves, adding phase shifters and tap changers with impedance correction tables, adding reactive power control and partitioning the grids into active and reactive reserve zones and determine different types of the required reserve for each zone. Hourly load time series at the bus level were generated to create scenarios for solving power flow in different loading conditions. Weather measurement information and the models of renewable generators are used to directly include the impact of weather on the grids. Based on a variety of load and weather conditions the grids are improved to accommodate different conditions. The ERCOT 7k-bus grids were also modeled for the year 2030 with predicted improvements in renewable resources. The renewable generation model was also improved with historic weather data included. The impact of electric vehicles on the ERCOT grid is also modeled.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Securing against malicious control of circuit breakers in electrical substations

An example method for detecting and mitigating attacks on electric power substations comprises detecting a command to open or close a circuit breaker in the electric power substation. A modified extended substation model for the electric power substation is generated, based on the detected command and based on measurements in substation, where the modified extended substation model is a power flow model for the substation and for one or more directly connected neighboring substations. A power flow analysis is performed, using the modified extended substation model, to generate a predicted voltage for each of a plurality of nodes in the substation and in the one or more directly connected neighboring substations. Each predicted voltage is compared to a corresponding allowable voltage range, and execution of the command is blocked in response to determining that one or more of the voltages is outside the corresponding allowable voltage range.

97 MATHEMATICS AND COMPUTING↗

Using Ensemble Data Assimilation to Estimate Transient Hydrologic Exchange Flow Under Highly Dynamic Flow Conditions

Abstract Quantifying dynamic hydrologic exchange flows (HEFs) within river corridors that experience high‐frequency flow variations caused by dam regulations is important for understanding the biogeochemical processes at the river water and groundwater interfaces. Heat has been widely used as a tracer to infer steady‐state flow velocities through analytical solutions of heat transport defined by the diurnal temperature signals. Under sub‐daily dynamic flow conditions, however, such analytical solutions are not applicable due to the violation of their fundamental assumptions. In this study, we developed a data assimilation‐based approach to estimate the sub‐daily flux under highly dynamic flow conditions using multi‐depth temperature observations at a 5‐min resolution. If the hydraulic gradient is measured, Darcy's law was used to calculate the flux with permeability estimated from temperature responses below the riverbed. Otherwise, flux was estimated directly by assimilating multi‐depth temperature data at 1‐ or 2‐hr time intervals assuming one‐dimensional flow and heat transport governing equation. By comparing estimated fluxes with model‐generated synthetic truth, we demonstrated that both schemes have robust performance in estimating fluxes under highly dynamic flow conditions. This data assimilation‐based flux estimation method was able to capture the vertical sub‐daily fluxes using multi‐depth high‐resolution temperature data alone, even in the presence of multi‐dimensional flow. This approach has been successfully applied to real field temperature data collected at the Hanford site, which experiences highly dynamic HEFs. Our study shows the promise of adopting distributed 1‐D temperature monitoring to capture spatial and temporal exchange dynamics in river corridors at a watershed scale or beyond.

54 ENVIRONMENTAL SCIENCES↗

Stochastic DC optimal power flow with reserve saturation

We propose an optimization framework for stochastic optimal power flow with uncertain loads and renewable generator capacity. Our model follows previous work in assuming that generator outputs respond to load imbalances according to an affine control policy, but introduces a model of saturation of generator reserves by assuming that when a generator’s target level hits its limit, it abandons the affine policy and produces at that limit. This is a particularly interesting feature in models where wind power plants, which have uncertain upper generation limits, are scheduled to provide reserves to balance load fluctuations. Here, the resulting model is a nonsmooth nonconvex two-stage stochastic program, and we use a stochastic approximation method to find stationary solutions to a smooth approximation. Computational results on 6-bus and 118-bus test instances demonstrate that by considering the effects of saturation, our model can yield solutions with lower expected generation costs (at the same target line violation probability level) than those obtained from a model that enforces the affine policy to stay within generator limits with high probability.

17 WIND ENERGY↗

Validation of URANS and STRUCT-ε turbulence models for stratified sodium flow

Simulations of a transient stratified sodium experiment are carried out using a classic unsteady RANS model and the second-generation URANS model, STRUCT-ε. Turbulence modeling challenges and their implications to stratified flow prediction are discussed in the context of other sources of error. Input errors are discussed and addressed; discretization error is calculated to be less than 5% of the inlet velocity, for 80% of the domain; and remaining errors in temperature distributions are attributed to the turbulence model. Qualitative flow features from the simulations are presented and discussed. Compared to the experiment, the STRUCT-ε turbulence model provides a more physically accurate prediction of temperature and momentum mixing in key regions of the domain. Quantitative measures such as the L 2 norm of the temperature discrepancy demonstrate the improved performance of the STRUCT-ε approach. In conclusion, the magnitude of the temperature fluctuations is very well-predicted by the STRUCT-ε, while URANS overpredicts them by approximately 50%.

42 ENGINEERING↗

A numerical study of the meso-structure variability in the compaction process of prepreg platelet molded composites

Compaction deformations in a thermoplastic composite system molded from chopped prepreg platelets were analyzed to obtain statistical distributions of local distortions that define the final consolidated meso-structure. This study provides an insight into and allows quantification of the intrinsic geometric variability of the composite meso-structure that controls the variability of the effective composite mechanical properties. A two-phase viscoelastic finite element model was utilized to treat the behavior of molten prepreg platelets, which were assumed to be incompressible and inextensible in the fiber direction during processing. A two-step simulation procedure with discretely modeled platelets and platelet-to-platelet contacts is proposed. The analysis begins with a drop simulation of the uncontrolled material deposition followed by a 3D finite element analysis of the preform compaction and bulk material flow. The proposed model provides a method for generating a composite meso-structure ab initio starting from a statistical sampling of the initial conditions for platelet deposition. The predicted platelet thickness distribution, intra-platelet fiber waviness and out-of-plane platelet undulations were found to be in good agreement with experimental measurements. An estimate of the volume of resin pockets was inferred from the compaction simulation.

36 MATERIALS SCIENCE↗

Time-lapse seismic inversion for CO 2 saturation with SeisCO2Net: An application to Frio-II site

Seismic monitoring of geological CO 2 storage (GCS) involves highly nonlinear seismic inversion and petrophysical inversion, making it challenging to estimate CO 2 volume efficiently and detect possible early CO 2 leakages. Deep learning (DL) using convolutional neural networks (CNNs) has shown promise in solving highly nonlinear seismic inversion problems. However, direct estimation of CO 2 plume extent/saturation from time-lapse seismic gathers using DL is still underexplored, with no reported field applications to date. The investigation of field data is primarily hindered by scarcity of field data for neural network training. Other obstacles include highly nonlinear seismic-petrophysics inverse relationship, and presence of noise in field seismic data. We introduce SeisCO2Net, a deep CNN that predicts CO 2 saturation maps directly from time-lapse full waveform shot gathers. For training, we use site-specific geological information, fluid flow physics, rock physics, and seismic modeling to generate synthetic datasets that closely resemble the CO 2 storage site. Synthetic tests show promising results, inspiring us to apply SeisCO2Net's trained weights on field data collected at Frio-II GCS site by leveraging transfer learning principles. As reference, we compare SeisCO2Net's predicted CO 2 saturation maps with results obtained from physics-based inversion. Our analyses show both methods display similar CO 2 plume shapes, reasonable CO 2 plume characteristics, and comparable saturation values. Our results suggest pre-training CNNs on physics-informed synthetic datasets and then applying the learned weights to field data is a viable approach to estimating field CO 2 saturation. This method effectively addresses the scarcity of field training data, thus encouraging the feasibility of long-term GCS monitoring.

58 GEOSCIENCES↗