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At least 937 records · Page 52

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DOE OSTI2021

Population balance modeling of polyurethane foam formation with pressure‐dependent growth kernel

Abstract Polyurethane foams are widely used materials often chosen for their useful characteristics such as low thermal conductivity, ease of application, and high strength‐to‐weight ratios. Computational models are needed to predict the dynamics of the flow and expansion, and the resulting material properties, to improve manufacturing processes. In this paper, a model for PMDI, a water‐blown polyurethane foam, is presented. By extending a kinetics‐based approach by adding bubble‐scale information via a population balance equation (PBE) using the quadrature method of moments, we can track bubble size distributions during foaming. We present results from a three‐dimensional computational fluid dynamics model using arbitrary Lagrangian–Eulerian interface tracking implemented in finite element software. The model compares favorably with experimental data, including dynamics, bubble distributions measured by both camera and diffusion wave spectroscopy, and post‐test bubble size from scanning electron microscopy and density measurements from x‐ray computed tomography.

Ortiz, Weston↗

DOE OSTI2022

Reassessing the Market—Computation Interface to Enhance Grid Security and Efficiency

The goal of this project is to reconsider core market and reliability processes that can potentially yield to transformative advances in power grid security, reliability, and efficiency. Current electric power market designs are strongly a function of computing capabilities and limitations that were available in the mid-to-late 1990s, circa deregulation. This includes constructs such as: (1) a 2-tiered day-ahead/real-time market construct; and (2) linearized (“DC”) real power flow approximations in dispatch and pricing. At that time, state-of-the-art computational capabilities could at the limit address deterministic mixed-integer programming formulations of unit commitment (UC) and linear programming formulations of economic dispatch (ED) at limited fidelity and scale. Such constraints forced limited look-ahead time-horizons, crude approximations of AC power flow physics and operations, and artificial partitioning between day-ahead markets, hour(s)-ahead reliability processes, and real-time markets. Consequently, these limitations have resulted in limited security and reliability with increasing out-of-market payments, particularly as uncertainty associated with renewables and distributed energy resources grows.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Reducing Communication in Graph Neural Network Training

Graph Neural Networks (GNNs) are powerful and flexible neural networks that use the naturally sparse connectivity information of the data. GNNs represent this connectivity as sparse matrices, which have lower arithmetic intensity and thus higher communication costs compared to dense matrices, making GNNs harder to scale to high concurrencies than convolutional or fully-connected neural networks. Here, we introduce a family of parallel algorithms for training GNNs and show that they can asymptotically reduce communication compared to previous parallel GNN training methods. We implement these algorithms, which are based on 1D, 1. 5D, 2D, and 3D sparse-dense matrix multiplication, using torch.distributed on GPU-equipped clusters. Our algorithms optimize communication across the full GNN training pipeline. We train GNNs on over a hundred GPUs on multiple datasets, including a protein network with over a billion edges.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Custom Accessors: Enabling Scalable Data Ingestion, (Re-)Organization, and Analysis on Distributed Systems

The emerging class of high velocity and high volume data analytic workflows comprise interwoven data ingestion, organization, and processing stages, with ingestion and organization steps often contributing comparable or even higher computational costs than actual processing steps. Since complex workflows consist of a variety of phases that view and use data differently, being able to construct efficient, scalable, distributed data structures (arrays, vectors, sets, maps, and multi-maps) is essential and requires custom methods to extend and shrink containers, analyze and position data, and, maintain globallyconsistent meta-data. In this paper, we propose a novel datastructure access paradigm based on the concept of Accessors. At a high level, accessors are customizable callable objects that can modify the behavior of insert, read, update, and delete operations for distributed containers while preserving atomicity guarantees. Accessors provide a very clean and natural way to implement a variety of programming patterns, e.g., conditional insertion/deletion and cascading computations, which would be otherwise hard (or even impossible) to express in parallel and distributed settings without using locks. We demonstrate the practicality and usefulness of our approach with two representative use cases and study the performance of these applications on a distributed High-Performance Computing system. Our analysis highlights that our proposed abstraction allows for an effective overlapping and concurrent execution of different workflow steps (e.g., data ingestion and analysis), which in a conventional analytics pipeline would execute sequentially, contributing cumulatively to the overall latency.

Castellana, Vito G. [BATTELLE (PACIFIC NW LAB)] (O↗

DOE OSTI2022

Accelerating Simulation for High-Fidelity PV Inverter System Reliability Assessment with High-Performance Computing

The overall cost of photovoltaic (PV) systems has shown a downward trend during the last decade; however, PV inverter failures account for the highest cost of operation and maintenance. To address this, reliability tools with powerful computation and better accuracy are required for the lifetime prediction and degradation evaluation of PV inverters. This paper proposes an event-driven parallel computing-based simulator. The proposed simulator applies high-performance computing techniques and other accessory optimization techniques-including cluster merging, adaptive model updates, and steady-state identification-to make reliability assessments for PV inverters under given input mission profiles and operating conditions with high efficiency and high fidelity. The main idea of the simulator and its workflow are introduced. Then, a demo PV inverter system simulator is implemented, and the speedup of the total simulations of the switching model reaches 123.03 times.

high-performance computing↗

DOE OSTI2021

Multisource Data Fusion Outage Location in Distribution Systems via Probabilistic Graphical Models

Efficient outage location is critical to enhancing the resilience of power distribution systems. However, accurate outage location requires combining massive evidence received from diverse data sources, including smart meter (SM) last gasp signals, customer trouble calls, social media messages, weather data, vegetation information, and physical parameters of the network. This is a computationally complex task due to the high dimensionality of data in distribution grids. In this paper, we propose a multi-source data fusion approach to locate outage events in partially observable distribution systems using Bayesian networks (BNs). A novel aspect of the proposed approach is that it takes multi-source evidence and the complex structure of distribution systems into account using a probabilistic graphical method. Our method can radically reduce the computational complexity of outage location inference in high-dimensional spaces. The graphical structure of the proposed BN is established based on the network’s topology and the causal relationship between random variables, such as the states of branches/customers and evidence. Utilizing this graphical model, accurate outage locations are obtained by leveraging a Gibbs sampling (GS) method, to infer the probabilities of de-energization for all branches. Compared with commonly-used exact inference methods that have exponential complexity in the size of the BN, GS quantifies the target conditional probability distributions in a timely manner. As a result, a case study of several real-world distribution systems is presented to validate the proposed method.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Soil pore network response to freeze-thaw cycles in permafrost aggregates

This dataset contains data used for the paper "Pore network response to freeze-thaw cycles in permafrost aggregates". The Related References field will be updated with a full citation when available.Climate change in Arctic landscapes may increase freeze-thaw frequency within the active layer as well as newly thawed permafrost. A highly disruptive process, freeze-thaw can deform soil pores and alter the architecture of the soil pore network with varied impacts to water transport and retention, redox conditions, and microbial activity. Our objective was to investigate how freeze-thaw cycles impacted the pore network of newly thawed permafrost aggregates to improve understanding of what type of transformations can be expected from warming Arctic landscapes. We measured the impact of freeze-thaw on pore morphology, pore throat diameter distribution, and pore connectivity with X-ray computed tomography (XCT) using six permafrost aggregates with sizes of 2.5 cm3 from a mineral soil horizon (Bw; 28-50 cm depths) in Toolik, Alaska. Freeze-thaw cycles were performed using a laboratory incubation consisting of five freeze-thaw cycles (-10˚C to 20˚C) over five weeks. Our findings indicated decreasing spatial connectivity of the pore network across all aggregates with higher frequencies of singly connected pores following freeze-thaw. Water-filled pores that were connected to the pore network decreased in volume while the overall connected pore volumetric fraction was not affected. Shifts in the pore throat diameter distribution were mostly observed in pore throats ranges of 100 microns or less with no corresponding changes to the pore shape factor of pore throats. Responses of the pore network to freeze-thaw varied with aggregate, suggesting that initial pore morphology may play a role in driving freeze-thaw response. Our research suggests that freeze-thaw alters the microenvironment of permafrost aggregates during the incipient stage of deformation following permafrost thaw, impacting soil properties and function in Arctic landscapes undergoing transition. This dataset contains a compressed (.zip) archive of the data and R scripts used for this manuscript. The dataset includes files in .csv format, which can be accessed and processed using MS Excel or R. This archive can also be accessed on GitHub at https://github.com/Erin-Rooney/XCT-freezethaw (DOI: 10.5281/zenodo.5816355).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Reliable Devices Yield Stable Quantum Computations

Stable quantum computation requires noisy results to remain bounded even in the presence of noise fluctuations. Yet non-stationary noise processes lead to drift in the varying characteristics of a quantum device that can greatly influence the circuit outcomes. Here we address how temporal and spatial variations in noise relate device reliability to quantum computing stability. First, our approach quantifies the differences in statistical distributions of characterization metrics collected at different times and locations using Hellinger distance. We then validate an analytical bound that relates this distance directly to the stability of a computed expectation value. Our demonstration uses numerical simulations with models informed by the washington superconducting transmon device. We find that the stability metric is consistently bounded from above by the corresponding Hellinger distance, which can be cast as a specified tolerance level. These results underscore the significance of reliable quantum computing devices and the impact for stable quantum computation.

Dasgupta, Samudra↗

DOE OSTI2022

Transitioning from File-Based HPC Workflows to Streaming Data Pipelines with openPMD and ADIOS2

This paper aims to create a transition path from file-based IO to streaming-based workflows for scientific applications in an HPC environment. By using the openPMP-api, traditional workflows limited by filesystem bottlenecks can be overcome and flexibly extended for in situ analysis. The openPMD-api is a library for the description of scientific data according to the Open Standard for Particle-Mesh Data (openPMD). Its approach towards recent challenges posed by hardware heterogeneity lies in the decoupling of data description in domain sciences, such as plasma physics simulations, from concrete implementations in hardware and IO. The streaming backend is provided by the ADIOS2 framework, developed at Oak Ridge National Laboratory. This paper surveys two openPMD-based loosely-coupled setups to demonstrate flexible applicability and to evaluate performance. In loose coupling, as opposed to tight coupling, two (or more) applications are executed separately, e.g. in individual MPI contexts, yet cooperate by exchanging data. This way, a streaming-based workflow allows for standalone codes instead of tightly-coupled plugins, using a unified streaming-aware API and leveraging high-speed communication infrastructure available in modern compute clusters for massive data exchange. We determine new challenges in resource allocation and in the need of strategies for a flexible data distribution, demonstrating their influence on efficiency and scaling on the Summit compute system. The presented setups show the potential for a more flexible use of compute resources brought by streaming IO as well as the ability to increase throughput by avoiding filesystem bottlenecks.

Poeschel, Franz↗

DOE OSTI2022

Resource distribution under spatiotemporal uncertainty of disease spread: Stochastic versus robust approaches

We consider the problem of optimizing locations of distribution centers (DCs) and plans for distributing resources such as test kits and vaccines, under spatiotemporal uncertainties of disease spread and demand for the resources. We aim to balance the operational cost (including costs of deploying facilities, shipping, and storage) and quality of service (reflected by demand coverage), while ensuring equity and fairness of resource distribution across multiple populations. We compare a sample-based stochastic programming (SP) approach with a distributionally robust optimization (DRO) approach using a moment-based ambiguity set. Numerical studies are conducted on instances of distributing COVID-19 vaccines in the United States and test kits, to compare SP and DRO models with a deterministic formulation using estimated demand and with the current resource distribution plans implemented in the US. We demonstrate the results over distinct phases of the pandemic to estimate the cost and speed of resource distribution depending on scale and coverage, and show the “demand-driven” properties of the SP and DRO solutions. Furthermore, our results further indicate that if the worst-case unmet demand is prioritized, then the DRO approach is preferred despite of its higher overall cost. Nevertheless, the SP approach can provide an intermediate plan under budgetary restrictions without significant compromises in demand coverage.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Experimental and computational analysis of bending fatigue failure in chopped carbon fiber chip reinforced composites

With a better balance among good mechanical performance, high freedom of design, and low material and manufacturing cost, chopped carbon fiber chip reinforced sheet molding compound (SMC) composites show great potential in different engineering applications. Here in this paper, bending fatigue behaviors of SMC composites considering the heterogeneous fiber orientation distributions have been thoroughly investigated utilizing both experimental and computational methods. First, four-point bending fatigue tests are performed with designed SMC composites, and the local modulus is adopted as a metric to represent the local fiber orientation of two opposing sides. Interestingly, SMC composites with and without large discrepancy in local modulus of opposing sides show different fatigue behaviors. Interrupted tests are conducted to explore the bending fatigue failure mechanism, and the damage processes of valid specimens are also closely examined. We find that the fatigue failure of SMC composites under four-point bending is governed by crack propagation instead of crack initiation. Because of this, the heterogeneous local fiber orientations of both sides of the specimen influence fatigue life. The microstructure of the lower side shows a direct influence while that of the upper side also exhibiting influence which becomes more prominent for high cycle fatigue cases. Furthermore, a hybrid micro–macro computational model is proposed to efficiently study the cyclic bending behavior of SMC composites. The region of interest is reconstructed with a modified random sequential absorption algorithm to conserve all the microstructural details including the heterogeneous fiber orientation, while the rest of the regions are modeled as homogenized macro-scale continua. Combined with a framework to capture the progressive fatigue damage under cyclic bending, the bending fatigue behaviors of SMC composites are accurately captured by the hybrid computational model comparing with our experimental analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Distributionally Robust Variational Quantum Algorithms With Shifted Noise

Given their potential to demonstrate near-term quantum advantage, variational quantum algorithms (VQAs) have been extensively studied. Although numerous techniques have been developed for VQA parameter optimization, it remains a significant challenge. A practical issue is the high sensitivity of quantum noise to environmental changes, and its propensity to shift in real time. This presents a critical problem as an optimized VQA ansatz may not perform effectively under a different noise environment. For the first time, we explore how to optimize VQA parameters to be robust against unknown shifted noise. We model the noise level as a random variable with an unknown probability density function (PDF), and we assume that the PDF may shift within an uncertainty set. This assumption guides us to formulate a distributionally robust optimization problem, with the goal of finding parameters that maintain effectiveness under shifted noise. We utilize a distributionally robust Bayesian optimization solver for our proposed formulation. This provides numerical evidence in both the Quantum Approximate Optimization Algorithm (QAOA) and the Variational Quantum Eigensolver (VQE) with hardware-efficient ansatz, indicating that we can identify parameters that perform more robustly under shifted noise. We regard this work as the first step towards improving the reliability of VQAs influenced by real-time noise.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Experimental Setup and Learning-Based AI Model for Developing Accurate PV Inverter Models [Slides]

The integration of power electronics-based interfaces presents challenges due to the absence of detailed models and the high computational complexity. Generic models used in system studies lack accuracy in capturing converter dynamics. This paper proposes a data-driven approach developed from experimental setup data. This approach enhances accuracy in photovoltaic inverter modeling. We used two types of PV inverters in the experiment. The recorded experimental data undergo processing through a machine learning model. Results from the model trained through machine learning is also presented.

14 SOLAR ENERGY↗

DOE OSTI2023

Cyber-Resilient Distributed Autonomous Energy Grid

The DARPA Assured Micropatching (AMP) program focuses on creating the capability for rapid patching of legacy binaries in mission critical systems leveraging the field of formal methods. NREL's Cyber Resilient TLDRD effort, focuses on leveraging the field of formal methods to develop tools and methods for formally verifiable implementations of security architectures such as Zero Trust Architecture. The presentation at the DARPA AMP PI meeting is primarily inspired by common interests and ongoing work on leveraging Formal Methods for OT cybersecurity.

cybersecurity↗

DOE OSTI2025

eCounter: Inline Per-IP Network Monitoring at Millisecond Resolution via eBPF

Scientific data acquisition (SciDAQ) systems are shifting from archive-based workflows to streaming paradigms, where real-time, fine-grained network monitoring becomes essential. While P4-enabled devices offer per-packet in-band observability, they require specialized switches and routers. Host-side tools like Prometheus exporters lack sufficient temporal granularity. To bridge this gap, we present eCounter, a lightweight, hardware-agnostic, inline telemetry agent built on extended Berkeley Packet Filter (eBPF). eCounter captures per-interface ingress and egress traffic, categorized by IP address and protocol, at millisecond to sub-millisecond resolution. In a 100 Gbps environment, it continuously exports up to 3,257 time-series bins per second with only 4% CPU utilization at a 35¿KiB/s data rate. We evaluate eCounter across diverse NIC MTU settings, hook types, CPU architectures and operating systems, and observed negligible impact on concurrent high-throughput streaming applications. Complexity analysis confirms that it can be readily scaled to distributed SciDAQ deployments.

Mei, Xinxin [Computational Sciences and Technology↗

DOE OSTI2022

Cybersecurity Certification Standard for Distributed Energy Resources

Cybersecurity Certification Standard for Inverter Based Resources led by UL, and contributed to by NREL, is a certification standard for devices and their cyber security practices. The standard, which is being developed and led by UL, contains certification and testing processes for the devices to be certified before they are deployed in the field. The importance of the standard is to ensure that all DER devices have all the five pillars of cybersecurity, in which the baseline cybersecurity posture of the DER industry will be elevated.

certification standard↗

DOE OSTI2026

Digital Twin: Visualizing the Future of the Power Grid [Slides]

The energy systems are generating data at a scale and complexity that increasingly outpaces our ability to analyze it. This talk argues that rigorous, large-scale visualization is a critical tool for meeting that challenge. Drawing on recent work in the Computational Science Center at the National Laboratory of the Rockies, we trace a progression of visualization research culminating in an immersive digital twin of a real campus power grid. Along the way, we examine why visualization matters at all, where widely-used techniques quietly fail, and what becomes analytically possible when you match the display environment to the scale of the problem.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

PETSc/TAO Users Manual: Revision 3.18

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

97 MATHEMATICS AND COMPUTING↗