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DOE OSTI2024

Modeling Framework for the Assessment of a Sustainable Hydrogen Production and Supply Chain Network in California

The cost-effective and sustainable deployment of hydrogen supply and demand networks, especially in large economic regions like California, can be challenging considering the spatial-temporal availability and variability of the different actors across the network such as production processes, distribution modes, and end-users. In this presentation, we will provide an overview and demonstration of a modeling framework used to assess the environmental, economic, and human health impacts of plausible hydrogen production and supply chain networks in California. Scenarios focus on green hydrogen production pathways using water electrolysis and biomass gasification. End-use applications included in the model are transit, medium and heavy-duty trucking, port authorities, and power and aviation companies that currently consume natural gas, diesel, and aviation fuel for their day-to-day operation. Representative locations for hydrogen production and end-use are based on recent projections of the hydrogen economy in California. All mass and energy flows, as well as estimated emissions, are based on H2A process model designs and projections of technology performance, literature review, and LBNL process, economic and life cycle modeling, and not on company data for the sake of this presentation. Human health impacts are included following methodologies developed for the University of California Irvine HyDeal project. Life cycle phases associated with hydrogen production include feedstock preparation (water and biomass), energy production and consumption (renewable, grid, and combination of renewable and grid electricity), maintenance (chemical utilization in electrolysis and natural gas combustion in gasification), carbon sequestration, hydrogen storage (compression and liquefaction), and distribution (truck and pipeline). We apply the framework utilizing California specific emission factors, financial data, and human health damages and explore the impact of network characteristics on results. Example variations include: the inclusion of policy incentives or not, different representations of the electricity grid and source, electrolysis versus gasification versus combinations of both for production, liquefaction versus compression based on producer capacity cutoffs, transportation truck versus pipeline based on existing infrastructure, and ultimate end use. Comparison of these different scenarios can help inform future projects by demonstrating the trade-offs among environmental, economic, and human health impacts. This model, automated in R, is a starting platform upon which new analysis, modeling capabilities, locations, and emission factors can be rapidly tested and integrated.

Zaki, Mohammed Tamim↗
DOE OSTI2017

Landscape Environmental Assessment Framework

LEAF Version 2.0 is a framework comprising of three models RUSLE2, WEPS, and AGNPS. The framework can predict row crop, crop residue, and energy crop yields at a sub-field resolutions for various combinations of soil, climate and crop management and residue harvesting practices. It estimates the loss of soil, carbon, and nutrients to the atmosphere, to the groundwater, and to runoff. It also models the overland flow of water and washed-off sediments, nutrients and other chemicals to provide estimates of sediment, nutrient, and chemical loadings to water bodies within a watershed. AGNPS model and wash-off calculations are the new additions to this version of LEAF. Development of LEAF software is supported by DOE's BETO program.

Nair, Shyam↗
DOE OSTI2019

Framework for Multi Layer Control in Python (FMLC) v1.0

This package is developed as a backend for multi-layer and multi-time domain controller. One example are controller based on [Model Predictive Control] (MPC) where different modules with different time constants have to be coordinated to allow optimal control. In a simple example, the Weather Forecast must be acquired and processed, the MPC is computed, and finally the control is applied. All these modules typically run on the same time step (Time step: 5 minutes), but are different instances within the framework. The framework allows parallelization using the `multiprocessing` module. However, another real-time controller (Time step: 1 second) must be applied to react on instant system disturbances beyond the MPC time step. Last, a supervisory MPC controller (Time step: 1 hour) might be added to ensure global optimality.

Gehbauer, Christoph↗
DOE OSTI2020

WindWatts Computational Framework and Web UI [SWR-20-100]

This software provides a collection of algorithms, an API, and a functional Web UI for the Distributed Wind’s WindWatts project. DW WindWatts is a DOE WETO-funded project aimed at the development of tools to supporting the distributed wind industry, particularly with respect to siting and resource assessment. The computational framework and the back-end API are powering the easy to use front-end services available at: https://windwatts.nrel.gov. https://github.com/NREL/dw-tap-api; https://github.com/NREL/dw-tap; https://github.com/NREL/windwatts-data For reference, this software was previously known as DW TAP Computational Framework.

Phillips, Caleb↗
DOE OSTI2021

Point Source Likelihood Framework (psl) v1.0

PSL is a software framework for localizing radiation point sources in a 3D environment using a freely moving radiation detector system. The framework assumes a single point source of radiation is in the environment and uses known detector positions and orientations along with their radiation measurements to find the most likely location of the point source. This approach to the problem enables analyses that improve upon the capability of a standard Maximum Likelihood Expectation Maximization (MLEM) approach, such as setting a source detection threshold, finding a likelihood interval for the position of the source, finding a likelihood interval for the activity (intensity) of the source, determining whether more than one point source may be present, and generating a map of Minimum Detectable Activity (MDA) for a given source type. Applications include radiological and nuclear security, consequence management, decontamination and decommissioning of nuclear facilities, and radiological emergency response.

Joshi, Tenzing↗
DOE OSTI2023

Wcomp (Wind Farm Wake Comparison Framework) [SWR-23-72]

The Wind Farm Wake Comparison Framework (Wcomp) is a software tool to facilitate the comparison of a specific collection of wind farm wake modeling tools: Python-based, steady-state, analytical wake modeling utilities. Wcomp integrates another software project, windIO, to create a consistent method for describing a wind farm flow control problem. Additionally, a data structure is included to represent the outputs a wind farm flow control simulation. Well-described interfaces allow existing wake modeling tools to plug into this framework.

Mudafort, Rafael↗
DOE OSTI2021

VARS Framework

The Verification and Validation Assuring Reliability and Security (VARS) project team has developed the proof-of-concept VARS framework which will be implemented in the form of a software tool called Risk-Informed Verification and Validation Recommendation (RIVVR). The framework will provide Energy Delivery System (EDS) stakeholders with cybersecurity focused verification and validation (V&V) approach which includes list of potentially relevant vulnerabilities to test or address, pre-procurement guidance, and separate lists of relevant standards, tools, and techniques (ST2) to be considered by utilities and vendors

Pal, Seemita↗
DOE OSTI2022

Co-simulation Framework for Community-scale Building-grid Integration [SWR-21-75]

Distributed energy resources (DERs), including rooftop solar, energy storage, and flexible loads, are gaining popularity as costs decline and as building owners and utilities realize their benefits. DERs can improve distribution system efficiency, help prevent the need for expensive grid upgrades, and increase the resilience of local communities. However, they can also cause difficulties in grid operations and can require controls to achieve their benefits. To address this challenge, NREL researchers have developed a community-scale solution that assesses the impacts of DERs and their control strategies on a distribution system. The framework has been shown to reduce solar photovoltaic (PV) curtailment to 0%, mitigate the adverse impact of solar variability on the distribution voltage, and provide up to 5-day critical load support during emergency events. Utilizing 5 different modules representing the feeder, buildings, home energy management systems, an aggregator, and a utility controller, NREL expects this simulation technology to play a critical role in the continued integration of DERs. According to the Energy Information Administration (EIA), solar curtailments accounted for 94% of the total energy curtailed in the California Independent System Operator (CAISO) in 2020. By enabling Independent System Operators (ISOs) and utility operators to bring solar curtailments to 0%, the electrical grid can become less dependent on fossil-fueled power generation sources. NREL's co-simulation framework contains five major components: Distribution Feeder Model: describes the distribution feeder topology using OpenDSS, including the locations of all DERs. Residential Building Model: simulates a large number of buildings at a high resolution using OCHRETM. The model is equipped to control equipment based on signals from an external module. The model includes major household appliances such as HVAC and a water heater, non-dispatchable load models, a distributed PV system, and a home battery system. Home Energy Management System: optimizes the controls for the devices in a home using foreseeTM. The control can adjust based on the user preferences including cost, comfort, and convenience. In hierarchical control scenarios, where the houses follow signals from an aggregator, the home energy management system provides a flexibility band with a range of power and follows the dispatch signals received from aggregator. Community-Level Aggregator: solves for optimal energy dispatch based on the flexibility bands received from each home and the grid service signal received from the utility controller. Utility-Level Controller: provides grid signals for voltage control using Distributed Energy Resources (DERs), such as solar systems, in the community.

Balamurugan, Sivasathya Pradha↗
DOE OSTI2024

Toadstool Deep Learning Framework

SAND2025-11741O Toadstool is a deep learning framework and support library that provides PyTorch boiler plate training and testing loops. This enables the user to remember parts and customize a callback interface. Toadstool also provides useful callbacks and other methods for deep learning experimentation. The framework also implements publicly available temperature and calibration methods, model initialization methods, learning rate schedulers, and model evaluation methods. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Heidbrink, Scott↗
DOE OSTI2025

QUANT-NET Control Plane Framework (QNCP) v1.0.0

The QUANT-NET Control Plane (QNCP) provides a software framework for expressing and managing quantum network resources. It may be used to orchestrate a physical quantum testbed with real device driver implementations, or it may be used as a proving ground when developing new protocols and management functions. In practice, both approaches may be useful when undertaking research and development in emerging quantum testbeds. While a number of control systems have been developed for specific quantum platform demonstrations, an openly available and general solution for operating quantum networks has not emerged. QNCP is designed to fill this gap. The framework has been designed to provide extensible, modular capabilities that include scheduling, routing, monitoring, and pluggable protocols. A number of reference implementations in each module category have been included in the installable packages; however, the intent is that each of these modules may be extended or re-implemented to meet the needs of the particular deployment or research need. The software is currently being used in the QUANT-NET testbed project, which spans resources between LBNL and UC Berkeley Physics.

Zhang, Liang [Lawrence Berkeley National Laborator↗
DOE OSTI2020

Modelling Framework For Fire And Smoke Detection In Imagery

This framework was developed to ingest images/video images to train and test artificial neural network structures for image-based detection of fire and smoke. The code includes data preprocessing, model development, and testing. The framework is designed to work with RGB video imagery.

Griffel, LloydM.↗
DOE OSTI2022

A Vertically Resolved MSE Framework Highlights the Role of the Boundary Layer in Convective Self-Aggregation

Abstract Convective self-aggregation refers to a phenomenon in which random convection can self-organize into large-scale clusters over an ocean surface with uniform temperature in cloud-resolving models. Previous literature studies convective aggregation primarily by analyzing vertically integrated (VI) moist static energy (MSE) variance. That is the global MSE variance, including both the local MSE variance at a given altitude and the covariance of MSE anomalies between different altitudes. Here we present a vertically resolved (VR) MSE framework that focuses on the local MSE variance to study convective self-aggregation. Using a cloud-resolving simulation, we show that the development of self-aggregation is associated with an increase of local MSE variance, and that the diabatic and adiabatic generation of the MSE variance is mainly dominated by the boundary layer (BL; the lowest 2 km). The results agree with recent numerical simulation results and the available potential energy analyses showing that the BL plays a key role in the development of self-aggregation. Additionally, we find that the lower free troposphere (2–4 km) also generates significant MSE variance in the first 15 days. We further present a detailed comparison between the global and local MSE variance frameworks in their mathematical formulation and diagnostic results, highlighting their differences.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Nonlocal, Pattern-Aware Response and Feedback Framework for Regional Climate Response

We devise a pattern-aware feedback framework for representing the forced climate response using a suite of Green’s function experiments with solar radiation perturbations. By considering the column energy balance, a comprehensive linear response function (CLRF) for important climate variables and feedback quantities such as moist static energy, sea surface temperature, albedo, cloud optical depth, and lapse rate is learned from Green’s function data. The learned CLRF delineates the effects of the energy diffusion in both the ocean and atmosphere and the pattern-aware feedbacks from the aforementioned radiatively active processes. The CLRF can then be decomposed into forcing–response mode pairs, which are in turn used to construct a reduced-order model describing the dominant dynamics of climate responses. These mode pairs capture nonlocal effects and teleconnections in the climate and thus make the reduced-order model apt for capturing regional features of climate response. A key observation is that the CLRF captures the polar-amplified response as the most excitable mode of the climate system, and this mode is explainable in the data-learned pattern-aware feedback framework. The reduced-order model can be used for predicting the response for a given forcing and for reconstructing the forcing from a given response; we demonstrate these capabilities for multiple independent forcing scenarios.

Feedback↗
DOE OSTI2022

Parthenon—a performance portable block-structured adaptive mesh refinement framework

On the path to exascale the landscape of computer device architectures and corresponding programming models has become much more diverse. While various low-level performance portable programming models are available, support at the application level lacks behind. To address this issue, we present the performance portable block-structured adaptive mesh refinement (AMR) framework Parthenon, derived from the well-tested and widely used Athena++ astrophysical magnetohydrodynamics code, but generalized to serve as the foundation for a variety of downstream multi-physics codes. Parthenon adopts the Kokkos programming model, and provides various levels of abstractions from multidimensional variables, to packages defining and separating components, to launching of parallel compute kernels. Parthenon allocates all data in device memory to reduce data movement, supports the logical packing of variables and mesh blocks to reduce kernel launch overhead, and employs one-sided, asynchronous MPI calls to reduce communication overhead in multi-node simulations. Using a hydrodynamics miniapp, we demonstrate weak and strong scaling on various architectures including AMD and NVIDIA GPUs, Intel and AMD x86 CPUs, IBM Power9 CPUs, as well as Fujitsu A64FX CPUs. At the largest scale on Frontier (the first TOP500 exascale machine), the miniapp reaches a total of 1.7 × 10 13 zone-cycles/s on 9216 nodes (73,728 logical GPUs) at [Formula: see text] weak scaling parallel efficiency (starting from a single node). In combination with being an open, collaborative project, this makes Parthenon an ideal framework to target exascale simulations in which the downstream developers can focus on their specific application rather than on the complexity of handling massively-parallel, device-accelerated AMR.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Performance of explicit and IMEX MRI multirate methods on complex reactive flow problems within modern parallel adaptive structured grid frameworks

Large-scale multiphysics simulations are computationally challenging due to the coupling of multiple processes with widely disparate time scales. The advent of exascale computing systems exacerbates these challenges since these systems enable ever-increasing size and complexity. In recent years, there has been renewed interest in developing multirate methods as a means to handle the large range of time scales, as these methods may afford greater accuracy and efficiency than more traditional approaches of using implicit-explicit (IMEX) and low-order operator splitting schemes. However, to date there have been few performance studies that compare different classes of multirate integrators on complex application problems. In this work, we study the performance of several newly developed multirate infinitesimal (MRI) methods, implemented in the SUNDIALS solver package, on two reacting flow model problems built on structured mesh frameworks. The first model revisits prior work on a compressible reacting flow problem with complex chemistry that is implemented using BoxLib but where we now include comparisons between a new explicit MRI scheme with the multirate spectral deferred correction (SDC) methods in the original paper. The second problem uses the same complex chemistry as the first problem, combined with a simplified flow model, but runs at a large spatial scale where explicit methods become infeasible due to stability constraints. Two recently developed IMEX MRI multirate methods are tested. These methods rely on advanced features of the AMReX framework on which the model is built, such as multilevel grids and multilevel preconditioners. The results from these two problems show that MRI multirate methods can offer significant performance benefits on complex multiphysics application problems and that these methods may be combined with advanced spatial discretization to compound the advantages of both.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A resilient network recovery framework against cascading failures with deep graph learning

Because of the increasing importance and dependencies of infrastructure networks and the potential for massive cascading failures in real-world network systems, maintenance optimization to effectively reduce system performance loss caused by diverse disruptions is of significant interest among researchers and practitioners. In this work, a new recovery framework was developed to rapidly identify important system components for maintenance to improve network resilience against cascading failures. Here this work provides distinct advantages to determine an optimal maintenance priority by combining real-time network structure importance with other maintenance prioritization based on customer preference. This approach adopts structural graph embedding and deep reinforcement learning to extract real-time network topology information (such as minimum vertex cover) to update the maintenance priority during the recovery process. Based on the case studies on synthetic networks and a US airport network, the proposed recovery framework with real-time network topology awareness shows better performance than other maintenance prioritization strategies regarding resilience enhancement. This work improves the understanding of how the changing network structure influences maintenance effects. It also provides insights of the practical usefulness of advanced deep learning on helping optimal maintenance prioritization to effectively reduce the intensity and extent of cascading failures.

42 ENGINEERING↗
DOE OSTI2020

EQSIM—A multidisciplinary framework for fault-to-structure earthquake simulations on exascale computers part I: Computational models and workflow

Computational simulations have become central to the seismic analysis and design of major infrastructure over the past several decades. Most major structures are now “proof tested” virtually through representative simulations of earthquake-induced response. More recently, with the advancement of high-performance computing (HPC) platforms and the associated massively parallel computational ecosystems, simulation is beginning to play a role in increased understanding and prediction of ground motions for earthquake hazard assessments. However, the computational requirements for regional-scale geophysics-based ground motion simulations are extreme, which has restricted the frequency resolution of direct simulations and limited the ability to perform the large number of simulations required to numerically explore the problem parametric space. In this article, recent developments toward an integrated, multidisciplinary earth science-engineering computational framework for the regional-scale simulation of both ground motions and resulting structural response are described with a particular emphasis on advancing simulations to frequencies relevant to engineered systems. This multidisciplinary computational development is being carried out as part of the US Department of Energy (DOE) Exascale Computing Project with the goal of achieving a computational framework poised to exploit emerging DOE exaflop computer platforms scheduled for the 2022–2023 timeframe.

58 GEOSCIENCES↗
DOE OSTI2024

Regional-scale fault-to-structure earthquake simulations with the EQSIM framework: Workflow maturation and computational performance on GPU-accelerated exascale platforms

Continuous advancements in scientific and engineering understanding of earthquake phenomena, combined with the associated development of representative physics-based models, is providing a foundation for high-performance, fault-to-structure earthquake simulations. However, regional-scale applications of high-performance models have been challenged by the computational requirements at the resolutions required for engineering risk assessments. The EarthQuake SIMulation (EQSIM) framework, a software application development under the US Department of Energy (DOE) Exascale Computing Project, is focused on overcoming the existing computational barriers and enabling routine regional-scale simulations at resolutions relevant to a breadth of engineered systems. This multidisciplinary software development—drawing upon expertise in geophysics, engineering, applied math and computer science—is preparing the advanced computational workflow necessary to fully exploit the DOE’s exaflop computer platforms coming online in the 2023 to 2024 timeframe. Achievement of the computational performance required for high-resolution regional models containing upward of hundreds of billions to trillions of model grid points requires numerical efficiency in every phase of a regional simulation. This includes run time start-up and regional model generation, effective distribution of the computational workload across thousands of computer nodes, efficient coupling of regional geophysics and local engineering models, and application-tailored highly efficient transfer, storage, and interrogation of very large volumes of simulation data. This article summarizes the most recent advancements and refinements incorporated in the workflow design for the EQSIM integrated fault-to-structure framework, which are based on extensive numerical testing across multiple graphics processing unit (GPU)-accelerated platforms, and demonstrates the computational performance achieved on the world’s first exaflop computer platform through representative regional-scale earthquake simulations for the San Francisco Bay Area in California, USA.

58 GEOSCIENCES↗