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DOE OSTI2022

Pulse-level noisy quantum circuits with QuTiP

The study of the impact of noise on quantum circuits is especially relevant to guide the progress of Noisy Intermediate-Scale Quantum (NISQ) computing. In this paper, we address the pulse-level simulation of noisy quantum circuits with the Quantum Toolbox in Python (QuTiP). We introduce new tools in qutip-qip, QuTiP's quantum information processing package. These tools simulate quantum circuits at the pulse level, leveraging QuTiP's quantum dynamics solvers and control optimization features. We show how quantum circuits can be compiled on simulated processors, with control pulses acting on a target Hamiltonian that describes the unitary evolution of the physical qubits. Various types of noise can be introduced based on the physical model, e.g., by simulating the Lindblad density-matrix dynamics or Monte Carlo quantum trajectories. In particular, the user can define environment-induced decoherence at the processor level and include noise simulation at the level of control pulses. We illustrate how the Deutsch-Jozsa algorithm is compiled and executed on a superconducting-qubit-based processor, on a spin-chain-based processor and using control optimization algorithms. We also show how to easily reproduce experimental results on cross-talk noise in an ion-based processor, and how a Ramsey experiment can be modeled with Lindblad dynamics. Finally, we illustrate how to integrate these features with other software frameworks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Optimization Methodology of Pebble Bed HTGR Start-Up and Running-in Strategy

In recent years interest in advanced reactor technologies has increased significantly. However, the methods used for analysis of traditional nuclear reactors are insufficient to consider all the different and varied advanced reactor designs without further development. One promising advanced reactor design is the pebble bed reactor (PBR). PBRs possess unique operational and fuel cycle features that require the development of specific analysis methodologies to adequately design and analyze the systems. There is a need in PBR research for a capability to analyze and optimize the process of transitioning from the start-up reactor core to the equilibrium core (known as the “running-in” of the reactor). The start-up of a PBR and the transition to the equilibrium core is a complex, multi-physics challenge that has not yet been well researched and has many opportunities for design, analysis, and optimization of the process. In this research, a methodology is defined to consider the potential strategies in PBR start-up and run-in to the equilibrium core. Multiple candidate software are considered, and their pros and cons are discussed for the PBR-specific application in the methodology. A preliminary software selection for the physics engine is made, and initial verification of key modules is performed. Software to support optimization of the reactor run-in strategies through reduced order modeling (ROM) and machine learning are considered. Challenges for a full implementation of the methodology are discussed. Additional code selections and verification of models relevant to the application are needed before full demonstration of the methodology can be achieved and an optimal strategy determined.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Parallel Grid-Forming Inverter-Driven Black Start: Power-Hardware-in-the-Loop Validation: Preprint

With power systems encountering increasing deployment levels of inverter-based resources (IBRs), system restoration using grid-forming (GFM) IBRs has gained attention. Engineered to establish grid voltages in the absence of a stiff grid, black-start-capable GFM IBRs are expected to enhance power system resilience by playing a critical role in bottom-up system restoration. This paper experimentally studies the feasibility of the novel approach through power-hardware-in-the-loop (PHIL) testing and validation with a commercial GFM inverter. The PHIL test setup demonstrates an inverter-driven black start of a 5-MW unbalanced distribution feeder where two GFM inverters collectively black start the feeder: one is a commercial hardware GFM inverter interacting through the PHIL interface, and the other is a software GFM emulated by a real-time simulation with full electromagnetic transient (EMT) models. Both GFM inverters are equipped with negative-sequence voltage control to suppress the voltage imbalance resulting from the unbalanced loading, allowing us to study the dynamic interactions between the GFMs with their control parameters unknown. To evaluate the dynamic behavior of the GFM inverters under the entire black-start process, the EMT model of the distribution system details the transformer and motor dynamics to emulate their inrush and startup behaviors. It abstracts conventional grid-connected inverter dynamics, i.e., grid-following inverters. Oscilloscope measurements of the hardware GFM inverter are also presented for critical steps. Takeaways for further study and field deployment are provided.

grid-forming inverter↗

DOE OSTI2020

Better understanding and prediction of antiviral peptides through primary and secondary structure feature importance

The emergence of viral epidemics throughout the world is of concern due to the scarcity of available effective antiviral therapeutics. The discovery of new antiviral therapies is imperative to address this challenge, and antiviral peptides (AVPs) represent a valuable resource for the development of novel therapies to combat viral infection. We present a new machine learning model to distinguish AVPs from non-AVPs using the most informative features derived from the physicochemical and structural properties of their amino acid sequences. To focus on those features that are most likely to contribute to antiviral performance, we filter potential features based on their importance for classification. These feature selection analyses suggest that secondary structure is the most important peptide sequence feature for predicting AVPs. Our Feature-Informed Reduced Machine Learning for Antiviral Peptide Prediction (FIRM-AVP) approach achieves a higher accuracy than either the model with all features or current state-of-the-art single classifiers. Understanding the features that are associated with AVP activity is a core need to identify and design new AVPs in novel systems. The FIRM-AVP code and standalone software package are available at https://github.com/pmartR/FIRM-AVP with an accompanying web application at https://msc-viz.emsl.pnnl.gov/AVPR.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Aeroelastic Modeling for Distributed Wind Turbines: March 11, 2021 - November 10, 2021

Aeroelastic modeling (AM) is the primary methodology for structural and performance assessment of any wind turbine whereby providing an understanding of the impact of design parameters on its loading and power response before witnessing it in the field. Despite these advantages, the use of AM in the Distributed Wind Technology (DWT) sector is limited, especially within the less established manufacturers. This project represents an in-depth assessment of the status of AM and its role within the Standards for the DWT industry. The study gathered input and feedback from a large number of national and international stakeholders, reviewed technical strengths and weaknesses of the current edition of the design standards, analyzed recent industry workshops' and meetings' minutes, collected publicly available AM templates, and provided an evaluation of the existing AM codes. The study achieved several goals including providing strategies for the load assessment categorization of turbines based on rotor swept area and archetype, and guidance for AM verification and validation (V&V), which includes discussions of measurement requirements and a sample test-plan useful for future V&V campaigns and design standard development. This document summarizes the different tasks conducted in the course of the project and highlights the steps required to improve the AM adoption based on a multifaceted approach that encompasses: 1) augmenting AM software capabilities, 2) publishing AM best-practices and design-basis, 3) creating new model templates, 4) providing guidance for V&V of codes and specific turbine models leveraging field testing best-practice, and 5) addressing weaknesses in the current standards. Many of the future objectives identified in this study could leverage NREL's upcoming testing campaigns of three modern distributed wind turbines. Recommendations within this study will advance the value and the ease-of-use of AM, thereby allowing the industry to better capitalize this underutilized tool resulting in a more efficient design process, an easier path to certification, and overall better and more distributed reliable wind turbine products.

17 WIND ENERGY↗

DOE OSTI2021

Validation of the Public Radiation Exposure Calculation for the Incident at the National Institute of Standards and Technology Center for Neutron Research on February 3, 2021

The Department of Energy/National Nuclear Security Administration Consequence Management Program was contacted by the Health Physics Chief of the National Institute of Standards and Technology Center for Neutron Research (NCNR) to review public radiation exposure calculations for an event that occurred on its Gaithersburg, Maryland, campus on February 3, 2021. Subject matter experts from the Nuclear Emergency Support Team (NEST) assets, specifically the Consequence Management Home Team (CMHT) and the National Atmospheric Release Advisory Center (NARAC), were selected to provide support. CMHT used three separate modeling codes to validate the results the scientists at NCNR calculated using the HotSpot model. The analyses were performed using NARAC’s in-house Lagrangian dispersion codes known as LODI and Aeolus, as well as the Turbo FRMAC software from Sandia National Laboratories. The team used parameters provided by the NCNR scientists regarding the site, applicable observable meteorological data, and environmental survey and sampling data to estimate public exposure. Each model estimated public dose at much less than 0.5 mrem. CMHT concurs with the NCNR public radiation exposure calculations which state that members of the public at the 400-meter boundary would have received a radiological dose of less than 0.5 mrem.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2025

Simulation Tools for Characterizing Stress Distribution in Laser Welded Dissimilar Joints

This project focuses on developing a thermo-metallurgical-mechanical modeling method to accurately predict the microstructural evolution and residual stress in laser welding between dissimilar metals, such as HSLA steel and high carbon equivalent (CE) gear steel. The method leverages a comprehensive material database to model the temperature and rate dependent phase transformations, along with their associated effects on material properties, such as thermal expansion and flow stress, throughout the welding process. A key innovation is the incorporation of phase transformation and phase-specific properties, which enhances the accuracy of residual stress predictions. The mixture material in the fusion zone due to the dissimilar metals will also be addressed in the numerical model. This is especially critical in scenarios involving phase transformations in the fusion zone and heat-affected zone (HAZ), where the phase changes can induce substantial residual stress variations. The material database has been generated using JMatPro. The modeling approach is implemented through a custom User Material (UMAT) subroutine, executed with the commercial finite element software Abaqus.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Stripping off the implementation complexity of physics-based model predictive control for buildings via deep learning

Over the past decade, model predictive control (MPC) has been considered as the most promising solution for intelligent building operation. Despite extensive effort, transfer of this technology into practice is hampered by the need to obtain an accurate controller model with minimum effort, the need of expert knowledge to set it up, and the need of increased computational power and dedicated software to run it. A promising direction that tackles the last two problems was proposed by approximate explicit MPC where the optimal control policies are learned from MPC data via a suitable function approximator, e.g., a deep learning (DL) model. The main advantage of the proposed approach stems from simple evaluation at execution time leading to low computational footprints and easy deployment on embedded HW platforms. We present the energy savings potential of physics-based (also called 'white-box') MPC applied to an office building in Belgium. Moreover, we demonstrate how deep learning approximators can be used to cut the implementation and maintenance costs of MPC deployment without compromising performance. We also critically assess the presented approach by pointing out the major challenges and remaining open-research questions.

Drgona, Jan↗

DOE OSTI2020

FY19 Status Report on the Computing Systems for the Yucca Mountain Project TSPA-LA Models and Preliminary Testing of a Selected Process Model

Sandia National Laboratories continued evaluation of total system performance assessment (TSPA) computing systems for the previously considered Yucca Mountain Project. This was done to maintain the operational readiness of the computing infrastructure (computer hardware and software) and knowledge capability for total system performance assessment) type analysis, as directed by the National Nuclear Security Administration (NNSA), DOE 2010. The FY19 task included continued operation of the cluster; maintenance of the TSPA-LA models (with Gold Sim 9.60.300); preliminary assessment of the status of the Infiltration Model (a process model that feeds the TSPA-LA). In addition, precautionary actions were needed to extend the life of the cluster hardware. To do that, three new nodes were added to the cluster. In the event any of the original nodes fail they will be replaced with the new nodes, thereby maintaining the core capability. The 2014 cluster and supporting software systems are currently fully operational to support TSPA-LA type analysis.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Seed classification with random forest models

Premise: To improve forest conservation monitoring, we developed a protocol to automatically count and identify the seeds of plant species with minimal resource requirements, making the process more efficient and less dependent on human operators. Methods and Results: Seeds from six North American conifer tree species were separated from leaf litter and imaged on a flatbed scanner. In the most successful species-classification approach, an ImageJ macro automatically extracted measurements for random forest classification in the software R. The method allows for good classification accuracy, and the same process can be used to train the model on other species. Conclusions: This protocol is an adaptable tool for efficient and consistent identification of seed species or potentially other objects. Automated seed classification is efficient and inexpensive, making it a practical solution that enhances the feasibility of large-scale monitoring projects in conservation biology.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Productive Programming of Distributed Systems with the SHAD C++ Library

High-performance computing (HPC) is often perceived as a matter of making large-scale systems (e.g., clusters) run as fast as possible, regardless the required programming effort. However, the idea of "bringing HPC to the masses" has recently emerged. Inspired by this vision, we have designed SHAD, the Scalable High-performance Algorithms and Data-structures library. SHAD is open source software, written in C++, for C++ developers. Unlike other HPC libraries for distributed systems, which rely on SPMD models, SHAD adopts a shared-memory programming abstraction, to make C++ programmers feel at home. Underneath, SHAD manages tasking and data-movements, moving the computation where data resides and taking advantage of asynchrony to tolerate network latency. At the bottom of his stack, SHAD can interface with multiple runtime systems: this not only improves developer’s productivity, by hiding the complexity of such software and of the underlying hardware, but also greatly enhance code portability. Thanks to its abstraction layers, SHAD can indeed target different systems, ranging from laptops to HPC clusters, without any need for modifying the user-level code. We have prototyped and open-sourced the implementation of (a subset of) the C++ standard library (STL) targeting multi-node HPC clusters. Our work allows plain STL-based C++ code to scale on HPC systems, with no need for rewriting the code to exploit the complex hardware. SHAD is available under Apache v2 License at https://github.com/pnnl/SHAD. In this paper we overview the design of the SHAD library, depicting its main components: runtime systems abstractions for tasking; parallel and distributed data-structures; STL-compliant interfaces and algorithms.

Castellana, Vito G.↗

DOE OSTI2024

CMLM (Co-Optimized Machine-Learned Manifolds) [SWR-23-41]

Co-optimized Machine-Learned Manifolds (CMLM) is a data-driven approach for developing reduced-order manifold models for high-dimensional chemically reacting systems. It involves a specially designed neural network, the training of which simultaneously optimizes linear combinations of species that define the manifold, nonlinear mapping to outputs of interest such as reaction rates, and (optionally) subfilter closure for large eddy simulation. This software package provides an implementation of the CMLM approach in Python using the PyTorch machine learning library. A few example cases are included, showing how the tool can be applied to different types of data from 0D and 1D reacting simulations performed using Cantera. The neural networks can be saved in a format that is readable by the Pele suite of combustion solvers for use in reacting computational fluid dynamics simulations. This software repository contains several python scripts to perform various tasks associated with the Co-optimized Machine Learned Manifolds (CMLM) model, which is described in Perry, Henry de Frahan, and Yellapantula, CNF, 2022 (https://doi.org/10.1016/j.combustflame.2022.112286). This includes not only the code that defines the CMLM model, but also scripts to generate suitable training data, scripts to pre-process the data, scripts to train the CMLM model, and scripts to plot the output, as well as various other helper files. The scripts depend on several commonly used python libraries for data analysis and chemical reaction computations. The trained models that result from this tool are designed to work with the an interface being implemented in the Pele suite of reacting flow solvers (https://github.com/AMReX-Combustion).

Perry, Bruce↗

DOE OSTI2023

Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI

The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in describing short-range ordering (SRO) in complex liquids such as molten salts, slag in metal processing, and electrolytic solutions. Here, the present work implements the MQMQA into the Python based open-source software PyCalphad for thermodynamic calculations. This endeavor facilitates the development of MQMQA-based thermodynamic database with uncertainty quantification (UQ) and propagation (UP) using the open-source software ESPEI. A new database structure based on Extensible Markup Language (XML) is proposed for ESPEI evaluation of MQMQA model parameters. Using the KF-NiF 2 , KCl-NaCl-MgCl 2 , and CaCl 2 -CaF 2 -LiCl-LiF salt systems as examples, we demonstrate the successful implementation of MQMQA in PyCalphad through thermodynamic calculations of Gibbs energy, equilibrium quadruplet fractions, and phase diagram, as well as database development with UQ and UP using ESPEI. Furthermore, as an application of the present implementation, both the LiF–TbF 3 and LiF-HoF 3 systems have been modeled by MQMQA for the first time, which are in good agreement with experiments. The present implementation hence offers an open-source capability for performing CALPHAD modeling for complex liquids with SRO using MQMQA plus a new XML database structure.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Software For Advanced Large-scale Analysis Of Magnetic Confinement For Numerical Design, Engineering & Research (salamander)

As magnetic confinement fusion energy gains traction internationally to enable abundant energy production, designing components for fusion systems is a pressing challenge. During the planned lifetime of a fusion device, components evolve in extreme environments and must withstand large, repeated thermal loads and bombardment by 14 MeV neutrons, plasma ions, and neutral particles (deuterium, tritium, and helium), corrosive conditions, etc. All these physical processes take place simultaneously, interact in intricate ways, and impose important constraints that can affect performance. Experimental data is rare and costly to obtain, making design particularly challenging. Predictive computational frameworks must be an integral part of an accelerated and cost-effective design process by modeling fusion system performance in simulated environments. To better understand component degradation and operational impacts on their performance, the Software for Advanced Large-scale Analysis of MAgnetic confinement for Numerical Design, Engineering & Research (SALAMANDER) is designed as an open-source, fully integrated, multiphysics, multiscale, NQA-1 compliant framework facilitating 3D, high-fidelity fusion system modeling. To that end, SALAMANDER is a MOOSE-based framework, and therefore leverages MOOSE upstream libraries such as PETSc and libMesh to deliver sophisticated finite element, finite volume, and nonlinear solver technology for fusion energy simulations. SALAMANDER couples MOOSE physics module capabilities—such as thermal hydraulics, heat conduction, Navier-Stokes, and thermomechanics—with tritium transport via TMAP8, neutronics via Cardinal, and nascent particle-in-cell capabilities. Direct simulation Monte Carlo methods will be used to address neutral transport near the walls. By coupling all these physics in an integrated application, SALAMANDER will enable high-fidelity modeling of irradiation levels and plasma exposure conditions of plasma facing components and their impact on heat and tritium distributions, as well as the resulting mechanical constraints experienced by the plasma facing components and performance of blanket systems. Furthermore, SALAMANDER will be particularly suited for engineering studies thanks to the stochastic tool module readily available in MOOSE, allowing for extended uncertainty quantification and risk analysis studies. It is also able to use computer-aided design (CAD) meshes to model complex geometries, which is indispensable for fusion systems. SALAMANDER therefore supports design, safety, engineering, and research projects for magnetic confinement fusion systems

Simon, Pierre-Clement [Idaho National Laboratory (↗

DOE OSTI2025

Evolution of the ATLAS event data model for the HL-LHC

The upcoming high-luminosity run of the CERN Large Hadron Collider (HL-LHC) will yield an unprecedented volume of data. In order to process this data, the ATLAS collaboration is evolving its offline software to be able to use heterogeneous resources such as graphical processing units (GPUs) and field-programmable gate arrays (FPGAs). To reduce conversion overheads, the event data model (EDM) should be compatible with the requirements of these resources. While the ATLAS EDM has long allowed representing data as a structure of arrays, further evolution of the EDM can enable more efficient sharing of data between CPU and GPU resources. Some of this work will be summarized here, including extensions to allow controlling how memory for event data is allocated and the implementation of jagged vectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Concordance

Dimension reduction techniques have long been an important topic in statistics, and active subspaces (AS) have received much attention this past decade in the computer experiments literature. The most common approach towards estimating the AS is to use Monte Carlo with numerical gradient evaluation. This software takes a new approach towards estimating the active subspace, in which Multivariate Adaptive Regression Splines (MARS) is used as a surrogate model, and relevant calculation are obtained analytically. Using a MARS surrogate has many advantages including improved scaling, better estimation of active subspaces in high dimensions and the ability to handle a large number of prior distributions in closed form. This software is also capable of conducting a so-called "concordance analysis", using a generalization of ASs which we refer to as "Co-Active" subspaces.

Rumsey, Kelin↗

DOE OSTI2025

Unlocking Scholarly Insights: Leveraging Machine Learning Approaches for Citation Analysis and Intent Classification

Publicly funded organizations, notably institutions like the Los Alamos National Laboratory (LANL), are deeply vested in acquiring robust productivity metrics to gauge the entirety of their research output. Motivated by the imperative to enhance institutional productivity assessment, this study investigates the utilization of Large Language Models (LLM) such as BERT-based models, as well as local LLaMa-30b-instruct and Mixtral-8x7b-instruct architectures for classifying type of URL referenced resources in academic papers such as software, dataset, as well as authorship intent. Challenges in discerning resource types from context are highlighted, along with the potential of BERT and LLMs to address these challenges. Through comprehensive analysis, this research unveils a notable surge in documents featuring URL citations, indicative of the escalating importance of digital resources in scholarly publications. Moreover, citations to datasets and software demonstrate consistent growth over time, underscoring their increasing significance. Our findings also reveal that LANL authors contribute substantially to accessible science, comprising about 10% of dataset and software mentions in LANL

Large Language Models, BERT, citation classificati↗

DOE OSTI2024

Intelligent Hierarchical Resilient Operation of Distribution Systems: Implementation and Validation in a Power Hardware-in-the-Loop Simulation Testbed

This paper reports on the structure of a power hardware-in-the-loop (PHIL) simulation testbed that implements, tests, and validates a novel AI-based hierarchical resilient operation model for distribution systems. The testbed implements the central and distributed controllers of the hierarchical resilient operation model and integrates a Digital Real-Time Simulator (DRTS), protective relays, a Real-Time Automation Controller (RTAC), a Software Defined Network (SDN) switch, and a battery energy storage (BES) system. The testbed provides comprehensive real-time visualization and monitoring capability as an advanced situational awareness and operator interface solution. The IEEE 33-node system is used as a test case to test and validate the operation of the model in normal operation and recovery operation after major outages in a fully automated fashion.

Ganjkhani, Mehdi↗