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At least 1,189 records · Page 66

Predicting Flow in Fracture Networks With Quantum Algorithms

Uncertainty quantification plays a crucial role in the modeling of subsurface flow. For instance, uncertainties in the properties of geologic fracture networks significantly impact flow, requiring numerous simulations to accurately estimate quantities of interest. However, each simulation is computationally expensive because it requires solving a large linear system to capture features that involve both small and large fractures. An example is in percolation, where the interaction of many small fractures (which cumulatively can have a large surface area) with the rock matrix must be modeled precisely. Quantum computing is an emerging tool with the potential to address this issue. Quantum algorithms offer a significant speedup in solving linear systems, achieving efficiencies that are challenging to match with classical approaches. These classical approaches include direct solvers, such as LU decomposition, and iterative methods, notably preconditioned conjugate gradient, commonly used in subsurface modeling to solve large sparse systems. However, applying quantum algorithms to geologic fracture flow requires careful attention to algorithmic and problem-specific constraints to fully realize this quantum advantage. In this work we describe a quantum algorithm for generalized Monte Carlo applications with a quadratic speedup over the classical approaches which can be combined with the quantum speedup, currently under investigation, for solving quantum linear systems for subsurface flow. We show that for quantum algorithms the computational cost of estimating a quantity of interest for a statistical ensemble of networks is roughly the same as that of a single realization, essentially implying that one can get uncertainty quantification for free.

58 GEOSCIENCES↗

Calibration of MAMBA and CRUD Sources Using Full-Core CTF+MAMBA

This report outlines a process for the deterministic calibration of MAMBA using the computational toolkit Dakota. The tools and processes for deterministic calibration have been built and are laid out in this report. While completing this milestone, issues emerged with MAMBA that resulted in delays. The consequences for these difficulties to the calibration process are briefly discussed. The report concludes with an outline of a path forward for Bayesian calibration. The Bayesian calibration will be performed next year. This process was laid out by Benjamin Collins, Robert Salko, and Adam Hetzler.

42 ENGINEERING↗

Nuclear Materials Packaging, Transportation, and Systems Analysis Group Software Quality Assurance Plan: ANSYS Mechanical Finite Element Analysis Software Version 2023R1

ANSYS Inc. develops and markets engineering simulation software and services used in the aerospace, automotive, manufacturing, electronics, biomedical, energy, defense, and many other industries. ANSYS is dedicated to engineering simulation and is the world’s leading software provider. ANSYS was founded in 1970 and is headquartered in Canonsburg, Pennsylvania. ANSYS provides an engineering analysis tool combining structural, thermal, computational fluid dynamics, acoustic, and electromagnetic simulation capabilities. ANSYS has two main programs, which use the same solvers: (1) Mechanical APDL (ANSYS Design Parametric Language), a Fortran-based coding platform, and (2) ANSYS Workbench, which uses a graphical user interface to aid in finite element analysis implementation. This plan covers both APDL and Workbench. The ANSYS computer program is a large-scale, multipurpose finite element program that can be used to solve several classes of engineering analyses. The analysis capabilities of ANSYS include the ability to solve static and dynamic structural analyses, steady-state and transient heat transfer problems, mode-frequency and buckling eigenvalue problems, static or time-varying magnetic analyses, and various types of field and coupled-field applications. The program contains many special features that allow nonlinearities or secondary effects such as plasticity, large strain, hyperelasticity, creep, swelling, large deflections, contact, stress stiffening, temperature dependency, material anisotropy, and radiation to be included in the solution. As ANSYS has been developed, other special capabilities such as substructuring, submodeling, random vibration, kinetostatics, kinetodynamics, free convection fluid analysis, acoustics, magnetics, piezoelectrics, coupled-field analysis, and design optimization have been added to the program. These capabilities contribute further to making ANSYS a multipurpose analysis tool for varied engineering disciplines. The ANSYS program has been in commercial use for over 50 years and has been used extensively in the aerospace, automotive, construction, electronic, energy services, manufacturing, nuclear, plastics, oil, and steel industries. Additionally, many consulting firms and hundreds of universities have used ANSYS for analysis, research, and educational purposes. ANSYS is recognized worldwide as one of the most widely used and capable programs of its type. Ansys design analysis software is the first created within a quality system with ISO 9001 certification, the internationally accepted quality standard. Product development, testing, maintenance and support processes also meet the United States Nuclear Regulatory Commission's quality requirements, as they have for nearly four decades. The Quality Assurance Service Agreement is suitable for the customers working in the nuclear industry who need to meet specific federal regulations including 10CRF50 Appendix B and provisions of 10CFR21. ANSYS has retained its original International Organization for Standardization (ISO) 9001 accreditation certificate since1995-05-04, It’s current certificate is valid until 2027-05-29.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Simulation of micro-magnet stray-field dynamics for spin qubit manipulation

High-fidelity control and unprecedented long dephasing times in silicon-based single spin qubits have recently confirmed the prospects of solid-state quantum computation. We investigate the feasibility of using a micro-magnet stray field for all-electrical, addressable spin qubit control in a Si/SiGe double quantum dot. For a micro-magnet geometry optimized for high Rabi-frequency, addressability, and robustness to fabrication misalignment as previously demonstrated by Yoneda et al. [Phys. Rev. Lett. 113, 267601 (2014)], we simulate the qubit decoherence due to magnetic stray-field fluctuations, which may dominate in nuclear spin-free systems, e.g., quantum dots in Si/SiGe, Si-MOS structures and (bilayer) graphene. With calculated Rabi-frequencies of 15 MHz, a qubit addressability error below 10{sup −3} is achievable. Magnetic fluctuations from a micro-magnet limits the spin relaxation time to T{sub 1} ≳ 3 s, while pure spin dephasing is negligible. Our results show that micro-magnets are a promising tool for spin qubit computation in nuclear spin-free systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

From PINNs to PIKANs: recent advances in physics-informed machine learning

Physics-Informed Neural Networks (PINNs) have emerged as a key tool in Scientific Machine Learning since their introduction in 2017, enabling the efficient solution of ordinary and partial differential equations using sparse measurements. Over the past few years, significant advancements have been made in the training and optimization of PINNs, covering aspects such as network architectures, adaptive refinement, domain decomposition, and the use of adaptive weights and activation functions. A notable recent development is the Physics-Informed Kolmogorov-Arnold Networks (PIKANS), which leverage a representation model originally proposed by Kolmogorov in 1957, offering a promising alternative to traditional PINNs. In this review, we provide a comprehensive overview of the latest advancements in PINNs, focusing on improvements in network design, feature expansion, optimization techniques, uncertainty quantification, and theoretical insights. We also survey key applications across a range of fields, including biomedicine, fluid and solid mechanics, geophysics, dynamical systems, heat transfer, chemical engineering, and beyond. Lastly, we review computational frameworks and software tools developed by both academia and industry to support PINN research and applications.

Kolmogorov-Arnold networks↗

Performance Evaluation of Python Based Data Analytics Frameworks in Summit: Early Experiences

The explosion in the volumes of data generated from ever-larger simulation campaigns and experiments or observations necessitates competent tools for data wrangling and analysis). While the Oak Ridge Leadership Computing Facility (OLCF) provides a variety of tools to perform data wrangling and data analysis tasks, Python based tools often lack scalability, or the ability to fully exploit the computational capability of OLCF’s Summit supercomputer. NVIDIA RAPIDS and Dask offer a promising solution to accelerate and distribute data analytics workloads from personal computers to heterogeneous supercomputing systems. We discuss early performance evaluation results of RAPIDS and Dask on Summit to understand their capabilities, scalability, and limitations. Our evaluation includes a subset of RAPIDS libraries, i.e., cuDF, cuML, and cuGraph, and Chainer’s CuPy, and their multi-GPU variants when available.We also draw on the observed trends from the performance evaluation results to discuss best practices for maximizing performance.

Hernandez Arreguin, Benjamin↗

Unlock Expert Energy Analysis with REopt Lite

NREL’s REopt Lite software is a free online tool designed to help building owners, developers, utilities, and researchers find the most cost-effective and resilient energy solution for a specific site. REopt Lite evaluates the economic viability of solar PV, battery storage, and wind energy at a site, identifies system sizes and battery dispatch strategies to minimize energy costs, and estimates how long a system can sustain a site’s critical load during a grid outage. The software delivers powerful insights with as few as three site-specific inputs, allowing users to evaluate the tradeoffs between initial capital expenditures and reduced utility costs over the project lifetime.

97 MATHEMATICS AND COMPUTING↗

Simulating Microbial Community Patterning Using Biocellion

Mathematical modeling and computer simulation are important tools for understanding complex interactions between cells and their biotic and abiotic environment: similarities and differences between modeled and observed behavior provide the basis for hypothesis forma- tion. Momeni et al. [5] investigated pattern formation in communities of yeast strains engaging in different types of ecological interactions, comparing the predictions of mathematical modeling and simulation to actual patterns observed in wet-lab experiments. However, simu- lations of millions of cells in a three-dimensional community are ex- tremely time-consuming. One simulation run in MATLAB may take a week or longer, inhibiting exploration of the vast space of parameter combinations and assumptions. Improving the speed, scale, and accu- racy of such simulations facilitates hypothesis formation and expedites discovery. Biocellion is a high performance software framework for ac- celerating discrete agent-based simulation of biological systems with millions to trillions of cells. Simulations of comparable scale and accu- racy to those taking a week of computer time using MATLAB require just hours using Biocellion on a multicore workstation. Biocellion fur- ther accelerates large scale, high resolution simulations using cluster computers by partitioning the work to run on multiple compute nodes. Biocellion targets computational biologists who have mathematical modeling backgrounds and basic C++ programming skills. This chap- ter describes the necessary steps to adapt the original Momeni et al.'s model to the Biocellion framework as a case study.

metabolic interaction↗

BIPSPI+: Mining Type-Specific Datasets of Protein Complexes to Improve Protein Binding Site Prediction

Computational approaches for predicting protein-protein interfaces are extremely useful for understanding and modelling the quaternary structure of protein assemblies. In particular, partner-specific binding site prediction methods allow delineating the specific residues that compose the interface of protein complexes. In recent years, new machine learning and other algorithmic approaches have been proposed to solve this problem. However, little effort has been made in finding better training datasets to improve the performance of these methods. With the aim of vindicating the importance of the training set compilation procedure, in this work we present BIPSPI+, a new version of our original server trained on carefully curated datasets that outperforms our original predictor. We show how prediction performance can be improved by selecting specific datasets that better describe particular types of protein interactions and interfaces (e.g. homo/hetero). In addition, our upgraded web server offers a new set of functionalities such as the sequence-structure prediction mode, hetero- or homo-complex specialization and the guided docking tool that allows to compute 3D quaternary structure poses using the predicted interfaces. BIPSPI+ is freely available at https://bipspi.cnb.csic.es.

59 BASIC BIOLOGICAL SCIENCES↗

A multiscale packed-bed reactor model for sustainable ethylene production via chemical looping oxidative coupling of methane

The rising global warming concerns and shale gas discovery have prompted research in the direction of greenhouse gas (GHG), such as methane, reduction and conversion. Oxidative coupling of methane (OCM) offers a pathway to low carbon-intense valorization of methane while producing ethylene, a chemical regarded as central to the petrochemical industry. Even after decades of OCM discovery, researchers keep understanding the process and underlying chemical reactions in a pursuit to achieve industrial viability for OCM. Here, in general, OCM suffers from low C 2 selectivity, yield and reactor temperature runaways due to highly exothermic nature of its reactions. Computational Fluid Dynamics (CFD) tools help analyze spatial gradients within the reactor to deeply understand the diffusion of species, mass and heat transfer phenomena. Furthermore, challenges associated with scaling up such as hot spot formation and parametric sensitivity can be addressed without having to expend on costly experiments. The current paper presents a multiscale packed-bed reactor CFD model coupled with a chemical kinetic model for the chemical looping OCM. The CFD model includes two scales i.e., macroscale for catalyst bed and microscale for individual pellets. Moreover, a chemical kinetic model based on 10 gas-phase reactions is integrated with the CFD model. An additional surface reaction for the formation of gas-phase oxygen from catalyst surface is added to account for the absence of feed oxygen. The model is calibrated against experimental results. The calibrated model captures trends in CH 4 conversion, C 2 selectivity and C 2 yield within a ± 4.35 % range across a temperature range of 700-900 °C. Moreover, model fidelity is evaluated by varying key computational parameters such as mesh resolution and time step size. The model is also verified by varying the inlet methane concentration and the gas hourly space velocity (GHSV) and comparing the results with literature. A sensitivity analysis and scale-up of the current model is undergoing.

Chemical looping↗

PySAGES: flexible, advanced sampling methods accelerated with GPUs

Abstract Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of the relevant underlying free energy landscapes. In this sense, software that can be seamlessly adapted to a broad range of complex systems is essential. Building on past efforts to provide open-source community-supported software for advanced sampling, we introduce PySAGES, a Python implementation of the Software Suite for Advanced General Ensemble Simulations (SSAGES) that provides full GPU support for massively parallel applications of enhanced sampling methods such as adaptive biasing forces, harmonic bias, or forward flux sampling in the context of molecular dynamics simulations. By providing an intuitive interface that facilitates the management of a system’s configuration, the inclusion of new collective variables, and the implementation of sophisticated free energy-based sampling methods, the PySAGES library serves as a general platform for the development and implementation of emerging simulation techniques. The capabilities, core features, and computational performance of this tool are demonstrated with clear and concise examples pertaining to different classes of molecular systems. We anticipate that PySAGES will provide the scientific community with a robust and easily accessible platform to accelerate simulations, improve sampling, and enable facile estimation of free energies for a wide range of materials and processes.

Chemistry↗

Integration of Open-Source URBANopt and Dragonfly Energy Modeling Capabilities into Practitioner Workflows for District-Scale Planning and Design

High-performance districts and communities offer opportunities for reducing energy use, emissions, and costs, and can be instrumental in helping cities achieve their climate goals. The design of such communities requires identification of opportunities early on and their re-evaluation throughout the planning process. There is a need for energy modeling tools that connect 3D Computer-Aided Design (CAD) platforms to simulation engines, enabling detailed energy analysis of districts within the workflows and tools used by practitioners. This paper introduces the Dragonfly and URBANoptTM combined toolset that supports the creation of urban models from a range of geometry formats typically used by designers and planners, and provides an integrated pathway to simulate district-scale energy systems. The toolset is piloted by a global architecture and master planning firm to evaluate several key urban-scale technical questions for the design of a district in Chicago. The findings indicate that, while energy savings can be achieved through traditional architectural studies and enhancements to individual building efficiency, the modeling toolset helps identify additional savings and insights that can be achieved when considering district-scale energy systems. Finally, this study demonstrates how the Dragonfly/URBANopt toolset can integrate with master planning workflows, thereby enabling an iterative performance-based design process.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Implementation of a Bayesian Engine for Uncertainty Analysis

In probabilistic risk assessment, it is important to have an environment where analysts have access to a shared and secured high performance computing and a statistical analysis tool package. As part of the advanced small modular reactor probabilistic risk analysis framework implementation, we have identified the need for advanced Bayesian computations. However, in order to make this technology available to non-specialists, there is also a need of a simplified tool that allows users to author models and evaluate them within this framework. As a proof-of-concept, we have implemented an advanced open source Bayesian inference tool, OpenBUGS, within the browser-based cloud risk analysis framework that is under development at the Idaho National Laboratory. This development, the “OpenBUGS Scripter” has been implemented as a client side, visual web-based and integrated development environment for creating OpenBUGS language scripts. It depends on the shared server environment to execute the generated scripts and to transmit results back to the user. The visual models are in the form of linked diagrams, from which we automatically create the applicable OpenBUGS script that matches the diagram. These diagrams can be saved locally or stored on the server environment to be shared with other users.

99 GENERAL AND MISCELLANEOUS↗

Application of Point Precipitation Frequency Estimates to Watersheds

This report documents work sponsored by the U.S. Nuclear Regulatory Commission (NRC) at the Oak Ridge National Laboratory (ORNL) as part of the RES project, “Application of Point Precipitation Frequency Estimates to Watersheds.” This project was implemented as part of the Probabilistic Flood Hazard Assessment (PFHA) Research Program. The objective of the PFHA Research Program is to develop tools and guidance on the use of PFHA methods to risk-inform NRC’s licensing of new facilities as well as licensing and oversight of currently operating facilities as they relate to flooding hazards. Many nuclear power plants (NPPs) are located on or near rivers so riverine flooding hazards need to be considered in their design and operation. Probabilistic riverine flood models are important tools for realistic assessment of flooding risks. However, these models require areal estimates of the depth, duration, and frequency of rainfall distributed over the watershed, which are not often available. Point precipitation frequency estimates are more widely available. For example, the National Oceanic and Atmospheric Administration (NOAA) has published NOAA Atlas 14, which provides point precipitation frequency estimates for 5-minute through 60-day durations at average recurrence intervals of 1-year through 1,000-year. The research documented in this report addresses areal reduction factors (ARFs), which can be used to convert the widely available point precipitation frequency estimates, to estimates of areal precipitation frequency over a watershed. The most widely used ARF source is Technical Paper 29 (TP-29) published by the then U.S. Weather Bureau in 1958. However, both the methods and the underlying precipitation data used to produce TP-29 are seriously out of date. For example, due to the small gauge network available at the time of TP-29’s compilation, ARF estimates developed are only for watersheds smaller than about 400 square miles. Due to the relatively short record lengths of precipitation data available, frequency considerations could not be accurately determined. Other factors such as regional climate and seasonality were not addressed. Several newer methods have been published since TP-29 was developed and both the type and quantity of precipitation data have increased significantly, along with computational resources and analytical tools such as geographic information systems. This report reviewed and assessed the available precipitation products and methods for conducting ARF analysis. The work applied up-to-date precipitation data products and analysis methods with a novel watershed-based approach to investigate how ARF estimates vary across different methods, data sources, geographical locations, return periods, and seasons. The overall findings reported here regarding basic ARF trends are in line with other recent studies showing that ARFs decrease with increasing area, increase with increasing duration, and decrease with increasing return period. This study found significant differences among the available ARF methods. This work also found a strong geographical variability across different US hydrologic regions, suggesting that the ARF are specific to regional climate patterns and geographical characteristics and should not be applied arbitrarily to other locations. The results also reveal the importance of data record length, especially for high return level ARFs. The work reported in NUREG/CR-7271 will assist NRC staff in assessing different classes of ARF methods in conjunction with available rainfall data sets. It will also support the development of guidance for application of point precipitation data in PFHAs. It should be noted that the ARF values presented in this report for any location or region were developed for the purposes of comparing methods and investigating the factors that influence ARFs. They should not be considered official and should not be used in leu of a site-specific analysis.

54 ENVIRONMENTAL SCIENCES↗

Computationally Efficient Multiscale Neural Networks Applied to Fluid Flow in Complex 3D Porous Media

Abstract The permeability of complex porous materials is of interest to many engineering disciplines. This quantity can be obtained via direct flow simulation, which provides the most accurate results, but is very computationally expensive. In particular, the simulation convergence time scales poorly as the simulation domains become less porous or more heterogeneous. Semi-analytical models that rely on averaged structural properties (i.e., porosity and tortuosity) have been proposed, but these features only partly summarize the domain, resulting in limited applicability. On the other hand, data-driven machine learning approaches have shown great promise for building more general models by virtue of accounting for the spatial arrangement of the domains’ solid boundaries. However, prior approaches building on the convolutional neural network (ConvNet) literature concerning 2D image recognition problems do not scale well to the large 3D domains required to obtain a representative elementary volume (REV). As such, most prior work focused on homogeneous samples, where a small REV entails that the global nature of fluid flow could be mostly neglected, and accordingly, the memory bottleneck of addressing 3D domains with ConvNets was side-stepped. Therefore, important geometries such as fractures and vuggy domains could not be modeled properly. In this work, we address this limitation with a general multiscale deep learning model that is able to learn from porous media simulation data. By using a coupled set of neural networks that view the domain on different scales, we enable the evaluation of large ( $$>512^3$$ > 512 3 ) images in approximately one second on a single graphics processing unit. This model architecture opens up the possibility of modeling domain sizes that would not be feasible using traditional direct simulation tools on a desktop computer. We validate our method with a laminar fluid flow case using vuggy samples and fractures. As a result of viewing the entire domain at once, our model is able to perform accurate prediction on domains exhibiting a large degree of heterogeneity. We expect the methodology to be applicable to many other transport problems where complex geometries play a central role.

36 MATERIALS SCIENCE↗

Acquire and Test IDAES Framework Components

The cooperation under the Grid Modernization Initiative and the Applied Energy Tri-Laboratory umbrellas requires mutual understanding of capabilities and a common effort to identify gaps existing in the available computational modeling and analysis tools. In this work, we report acquisition and testing of the National Energy Technology Laboratory’s Institute for the Design of Advanced Energy Systems (IDAES) framework, particularly including both electric power systems production cost model simulator Prescient as well as system optimization IDAES itself. Further, we consider the methods in which developments in Prescient and IDAES for grid-energy simulation and optimization may be included in the Framework for Optimization of ResourCes and Economics (FORCE) ecosystem that has been under collaborative development by Idaho National Laboratory, Argonne National Laboratory, and Oak Ridge National Laboratory. We propose two integration methods to introduce Prescient and IDAES into existing FORCE automated workflows. One integration involves using Prescient as a market reduced-order model and IDAES models similar to how existing Modelica models are used. The other integration involves wrapping the Prescient-IDAES dispatch optimization process with the stochastic capacity optimization workflow in FORCE.

24 POWER TRANSMISSION AND DISTRIBUTION↗

SubDyn User's Guide and Theory Manual

SubDyn is a time-domain structural-dynamics module for multimember fixed-bottom substructures created by the National Renewable Energy Laboratory (NREL) through U.S. Department of Energy Wind and Water Power Program support. The module has been coupled into the FAST aero-hydro-servo-elastic computer-aided engineering (CAE) tool. Substructure types supported by SubDyn include monopiles, tripods, jackets, and other lattice-type substructures common for offshore wind installations in shallow and transitional water depths. SubDyn can also be used to model lattice support structures for land-based wind turbines. This document is organized as follows. Section 1 details how to obtain the SubDyn and FAST software archives and run both the stand-alone SubDyn or SubDyn coupled to FAST. Section 2 describes the SubDyn input files. Section 3 discusses the output files generated by SubDyn; these include echo files, a summary file, and the results file. Section 4 provides modeling guidance when using SubDyn. The SubDyn theory is covered in Section 5. Section 6 outlines future work, and Section 7 contains a list of references. Example input files are shown in Appendixes A and B. A summary of available output channels are found in Appendix C. Instructions for compiling the stand-alone SubDyn program are detailed in Appendix D. Appendix E tracks the major changes we have made to SubDyn for each public release.

17 WIND ENERGY↗

MEMS 3-DoF gyroscope design, modeling and simulation through equivalent circuit lumped parameter model

Pre-fabrication, behavioural and performance analysis with computer aided design (CAD) tools is a common and fabrication cost effective practice. In light of this we present a simulation methodology for a dual-mass oscillator based 3 Degree of Freedom (3-DoF) MEMS gyroscope. 3-DoF Gyroscope is modeled through lumped parameter models using equivalent circuit elements. These equivalent circuits consist of elementary components which are counterpart of their respective mechanical components, used to design and fabricate 3-DoF MEMS gyroscope. Complete designing of equivalent circuit model, mathematical modeling and simulation are being presented in this paper. Behaviors of the equivalent lumped models derived for the proposed device design are simulated in MEMSPRO T-SPICE software. Simulations are carried out with the design specifications following design rules of the MetalMUMPS fabrication process. Drive mass resonant frequencies simulated by this technique are 1.59 kHz and 2.05 kHz respectively, which are close to the resonant frequencies found by the analytical formulation of the gyroscope. The lumped equivalent circuit modeling technique proved to be a time efficient modeling technique for the analysis of complex MEMS devices like 3-DoF gyroscopes. The technique proves to be an alternative approach to the complex and time consuming couple field analysis Finite Element Analysis (FEA) previously used.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗