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DOE OSTI2019

Experimental Demonstration of the Henon-Heiles Quasi-Integrable System at IOTA

The Integrable Optics Test Accelerator is a research electron and proton storage ring recently commissioned at the Fermilab Accelerator Science and Technology facility. Its research program is focused on testing novel techniques for improving beam stability and quality, notably the concept of non-linear integrable optics. In this paper, we report the first results of experimental investigation of a quasi-integrable transverse focusing system with one invariant of motion, a Henon-Heiles type system implemented with octupole magnets. Good agreement with simulations is demonstrated on key parameters of achievable tune spread and dynamic aperture preservation. Resilience to perturbations and imperfections in the lattice is explored. We conclude by outlining future research plans and discussing applicability to future high intensity accelerators.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Experimental Studies of Single Invariant Quasi-Integrable Nonlinear Optics at IOTA

The Integrable Optics Test Accelerator is a research electron and proton storage ring recently commissioned at the Fermilab Accelerator Science and Technology facility. Its research program is focused on testing novel techniques for improving beam stability and quality, notably the concept of non-linear integrable optics. In this paper, we report on run 1 results of experimental studies of a quasi-integrable transverse focusing system with one invariant of motion, a Henon-Heiles type system implemented with octupole magnets. Good agreement with simulations is demonstrated on key parameters of achievable tune spread, dynamic aperture, and invariant conservation. We also outline current simulation and hardware improvement efforts for run 2, planned for fall of 2019.

43 PARTICLE ACCELERATORS↗

DOE OSTI2019

Abstract for CRADA between the National Energy Technology Laboratory and Strategic Power Systems, Inc. (AGMT-0884)

This project will utilize field data, available through the Operational Reliability Analysis Program (ORAP®), to assess the operation of natural gas combined cycle (NGCC) and coal fired plants in cyclic duty. The emphasis will be on Heat Recovery Steam Generator (HRSG) and coal-fired boiler operating conditions and failure experience related to tube failures. The project will be based on high-fidelity data available in ORAP through the collection of near real time process data characterizing the operating environment and dynamic conditions, from start up to shut-down, that affect the HRSG and coal-fired boiler (i.e. the boiler tubes). It is important to understand the operating environment to assess the influence of the cyclic start-stop cycles, time at temperature, and other operating conditions that can be seen in the data, with their possible impact on the life and reparability of the boiler tubes. This knowledge is important to influence/develop a predictive operations and maintenance strategy to improve performance, increase life, and reduce cost.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2021

Application of NEAMS Codes to Capture MSR Phenomena

This report documents work completed in FY21 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program’s Molten Salt Reactor (MSR) Application Drivers activity at Argonne. The common focus was on identifying the modeling and simulation functional requirements for designing, licensing, and operating MSRs and applying those capabilities already developed in NEAMS tools to example problems of interest. The four main parts of this report each focuses on a specific area of simulation physics as it relates to MSR phenomena: fuel evolution, chemistry, computational fluid dynamics (CFD), and systems analysis. In terms of fuel evolution, which includes depletion, decay, on-line separations, and transmutation, the current state of computational capabilities for modeling this behavior in liquid-fueled molten salt reactor is discussed. Some of the functional requirements to accomplish the various applications of MSR fuel depletion modeling are highlighted, followed by a summary of recent approaches and code development activities. The chemistry functional requirements were discussed in the context of several applications of high importance for MSRs, such as corrosion, salt chemistry, and species transport. Each of these types of chemistry modeling have considerable impact on various aspects of reactor applications, including informing on reactor designs, improving operational efficiencies, analyzing safety and reactivity concerns, and estimating the mechanistic source term of the reactor. A brief overview is also provided on code development activities ongoing under NEAMS relevant to chemistry modeling of MSRs. In terms of CFD applications, the state-of-the-art spectral element code, Nek5000 was used to model the fluid dynamics within a full core of the Molten Salt Fast Reactor (MSFR) concept designed as part of the Euratom EVOL project. This concept was selected as the challenge problem because of its similar features to several U.S. industry concepts. The goal was to model some of the fast MSR design challenges, including potential large internal re-circulations, the need of accurate tracking of delayed neutron precursors (DNP), and the lack of relevant thermal-hydraulics models/correlations, etc. Therefore, a series of CFD models were created for the MSFR core cavity using a k – τ model two-equation model for the turbulence. These first full core results demonstrated that any potential recirculation zones could be properly identified with the current NEAMS CFD capabilities. The development of these models will also set the stage for future testing of Nek5000’s functionalities to model other MSR thermal-fluid phenomena. Lastly, the validation of SAM against experimental data from the Molten Salt Reactor Experiment, which started in FY19, continues with the inclusion of modeling the reactivity insertion tests. This involved using SAM and its point kinetics model for flowing fuel salt to recreate the time dependent power changes and response after positive reactivity insertions at the 1, 5, and 8 MWt power levels. Through these exercises, several code modifications were suggested to the SAM development team and accommodated to enable closer agreement with solid technical and physical justifications. These include adding a moderator reactivity feedback coefficient as an available input and modifying the solution approach for the point kinetics model. Additional SAM development suggestions for flowing fuel MSRs include adding the capability to allow the moderator power change proportionally with the reactor power and enabling specification of the power and DNP distributions separately.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2015

Unraveling hadron transverse momentum in SIDIS: Dynamics, present data, future measurements

The transverse momentum of hadrons observed in the current fragmentation region of SIDIS is generally compounded of several parts: the intrinsic transverse momentum of partons in the target, the effects of QCD radiation, and the broadening due to the fragmentation process. Unraveling the different contributions is a major challenge that needs to be addressed before one can reliably apply QCD factorization formulas and extract information about TMD distributions. Recent pion/kaon multiplicity data from HERMES and COMPASS indicate that non-perturbative dynamics plays an essential role in the measured $P_T$ distributions, particularly at z >~ 0.5. In this talk I briefly summarize (a) what our present knowledge of non-perturbative dynamics suggests regarding the magnitude of the different contributions to hadron transverse momentum; (b) what SIDIS measurements could/should be done to unravel the different contributions; (c) what could be learned from measurements of particle correlations between the current and target fragmentation regions. The talk will be a concise summary and aim to provide input to the discussions. It relates mainly to the topics of Sessions 1 and 2 of the program.

Weiss, Christian↗

DOE OSTI2023

Measurement of Plutonium Ratios for CRM 137A Recertification

This report documents the analytical methodologies used by the Chemical and Isotopics Mass Spectrometry (CIMS) Group at the US Department of Energy’s Oak Ridge National Laboratory (ORNL) for plutonium isotopic ratio characterizations on purified ~1 mg units prepared by Lawrence Livermore National Laboratory (LLNL) from a mother solution created from an existing 250 mg unit of certified reference material (CRM) 137. The analytical processes described are designed to maintain traceability of the final certified attributes and to eliminate sources of systematic bias for the measurements described. The measurands for certification are the plutonium isotope ratios: 238 Pu/ 239 Pu, 240 Pu/ 239 Pu, 241 Pu/ 239 Pu, and 242 Pu/ 239 Pu. The preparation and analytical process included the following activities: Preparation of reference materials to be used as calibrants to establish traceability to the SI unit of mass for the isotopic analyses and quality controls. For the plutonium isotopic analyses, CRM 128 (a CRM comprising equal atoms of 239 Pu and 242 Pu) was used as the primary calibrant; Each CRM 137A unit was reconstituted using dilute high-purity HNO3. From each, seven replicates were distributed for the isotopic characterizations by thermal ionization mass spectrometry (TIMS) using the total evaporation (TE) method for isotope ratio measurements and MC-ICP-MS using a dynamic peak hooping method for secondary isotope ratio measurements; Due to time delay in the analyses from the last purification of the original CRM 137 mother solution by LLNL, an aliquot of the three provided plutonium units was purified using Eichrom TEVA separation methods to remove americium in-growth and uranium impurities; Minimally corrected data were reported from each analysis using reporting templates provided by the New Brunswick Laboratory Program Office (NBL PO) for the specific methods used for isotopic measurements. In addition, a copy of the instrument exports, Excel templates for isotopic data corrections, and the uncertainty budgets completed with the GUM Workbench software package were submitted to NBL PO.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2026

AthenaK: A Performance-portable Version of the Athena++ Adaptive Mesh Refinement Framework

We describe AthenaK: a new implementation of the Athena++ block-based adaptive mesh refinement framework using the Kokkos programming model. Finite volume methods for Newtonian, special relativistic, and general relativistic (GR) hydrodynamics and magnetohydrodynamics (MHD), and GR-radiation hydrodynamics and MHD, as well as a module for evolving Lagrangian tracer or charged test particles (e.g., cosmic rays) are implemented using the framework. In two companion papers, we describe (1) a new solver for the Einstein equations based on the Z4c formalism, and (2) a GRMHD solver in dynamical spacetimes also implemented using the framework, enabling new applications in numerical relativity. By adopting Kokkos, the code can be run on virtually any hardware, including CPUs, GPUs from multiple vendors, and emerging Advanced RISC Machine processors. AthenaK shows excellent performance and weak scaling, achieving over 1 billion cell updates per second for hydrodynamics in three dimensions on a single NVIDIA Grace Hopper processor. It does this with a typical parallel efficiency of 80% on 65,536 AMD GPUs on the OLCF Frontier system. Such performance portability enables AthenaK to leverage modern exascale computing systems for challenging applications in astrophysical fluid dynamics, numerical relativity, and multimessenger astrophysics.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Development of neural network force fields for corrosion studies

To fully understand the chemistry and physics of corrosion, novel methods of simulation must be developed. One approach is designing machine learning (ML) algorithms integrated with density functional theory to develop adaptive force fields to gain insight into corrosion behavior namely at the surface of metal oxides. Current methods of modeling corrosion are slow due to the computational cost of resolving both reaction mechanics and mass transport processes. Machine learning methods can be implemented to obtain structure-activity relationships at both the molecular and bulk scale while still retaining the accuracy of density functional theory (DFT) and significantly decreasing the time needed for simulations of complex chemical processes in the various environments of corrosion. Multiscale models are needed for corrosion studies to fully understand its processes not only at the atomic length scale (chemical bonding, energies, and forces), but also at the nano and meso length scales (solid-state physics and material science processes). Current methods of study include DFT, molecular dynamics, and Monte Carlo. The limitation of DFT is that only a small number of atoms or molecules can be simulated at that level of theory. Density functional theory is used to study the electronic structure of atoms and molecules, and calculate the force component of each atom. However, these calculations are limited to about 1000 atoms. Custom periodic boundary conditions (PBC) can be used to describe the various environments and defects that affect the atomic forces to produce a large data set from which a training set can be derived. Machine learning can be utilized to overcome the barrier of modeling macroscopic and multi-scale processes from ab initio calculations through the development of adaptive force fields. Local environments determine the atomic forces of a given system, therefore adaptive force fields must be created to produce reliable quantum mechanical calculations. This can be achieved by developing a learning algorithm that uses the mapped atomic forces or fingerprint as an input to produce energies and magnetic moments as output. A systematic approach was used to begin to build a data set in order to accurately describe the atomic forces in various environments. In Figure 4 below, a simple PBC cell of Fe{sub 2}O{sub 3} was first optimized. A surface optimization was performed next, followed by a hydroxylated surface optimization. Once this calculation has converged, the adsorption of halide species to the hydroxylated surface will be investigated. TensorFlow is an open source platform for machine learning developed by Google. Using a high level application program interface (API) such as Keras allows for building and training ML models easily in a number of different environments and languages. For this project, a neural network was developed within Anaconda in Python. Future Work: Further development of reference data set; Refining neural network and learning algorithm; Fingerprinting atomic environment to enable mapping of atomic force components; Choosing appropriate training set from reference data; Learning from training set and enabling non-linear mapping of training set fingerprints and the atomic forces; Estimation of uncertainty to identify ranges of outside applicability; Testing and analysis of molecular dynamic simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Issues of incompatibility of dipole beam separation schemes with EIC physics

This report addresses the question, can the risk of an eRHIC machine be reduced by replacing the crab-cavities through a dipole field in the IR to separate the electron and hadron beams. In the following, several scenarios to integrate a separation dipole in the IR design will be described. For each of the scenarios the challenges and problems to realize this in practice will be detailed. In addition, the impact on the detector design and the EIC physics program will also be discussed. Several physics requirements need to be integrated into the interaction region design, in order to perform the physics program as described in the EIC White Paper and in the RHIC Design Study. These requirements are also described in detail on a dedicated page of the eRHIC-wiki. The main requirements are described here.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Impact of a dynamic grid mix and climate on operational carbon emissions modeling for different building typologies and climate zones

Calculating operational carbon emissions through a building’s lifecycle is complex due to the dynamic nature of influencing factors such as climate and energy grid mix. This paper introduces a novel methodology for modeling 30-year operational carbon impacts of buildings and applies this method to mid-rise office and residential typologies across various US climate zones. The method accounts for these temporal variabilities using new and scarcely cited data sources. Key findings indicate that future changes in the climate, while impactful, play a relatively modest role in operational carbon emissions compared to significant reductions with modeling scenarios using the projected decarbonization of the electricity grid. Here, the study also finds that using annual, month-hourly, or hourly grid emission factors have a minimal impact on carbon accounting, except in certain climates and program types where emission patterns do not align with a building’s energy consumption. Warmer climates like Miami, Florida and Tucson, Arizona, which rely heavily on cooling, demonstrate larger variations in carbon emissions when using higher temporal resolution emission factors. Ultimately, this study underscores the critical role of grid decarbonization in reducing long-term emissions and the importance of incorporating this variable in life cycle assessment (LCA) modeling.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Population assignment of migratory Westslope Cutthroat Trout (WCT) in the Clark Fork–Pend Oreille River basin

Abstract Objective The Clark Fork–Pend Oreille River basin of northeastern Washington and the Idaho Panhandle historically supported a robust metapopulation of the Westslope Cutthroat Trout (WCT) Oncorhynchus lewisi, a western native salmonid of high cultural and economic value. The construction of impassible hydroelectric dams and smaller instream barriers has prevented the return of migratory WCT to spawning tributaries, leading to the fragmentation of this metapopulation over the past 100 years. One such impassible barrier is Albeni Falls Dam (AFD) near Newport, Washington, which was completed without fish passage capabilities in 1955. We sought to examine large-scale genetic patterns in the study area and determine the most likely spawning tributary of origin for migratory WCT captured below AFD. Methods We created a genetic baseline representative of populations within the Clark Fork–Pend Oreille River basin from upstream and downstream of the dam using 191 biallelic single-nucleotide polymorphism genetic markers. Our data set included 124 collections, which allowed for an examination of population structure and hatchery influence across the study area and provided a robust tool for population assignment. Population assignment tests were conducted using the program RUBIAS. Result Population assignment tests were successful for all pure WCT of unknown origin despite potential influence from hatchery lineages across the study area. Of 83 migratory WCT captured below AFD, approximately 80% were assigned to tributaries upstream of AFD with a posterior assignment probability of at least 90%. Only one fish was assigned to a tributary downstream of AFD. Conclusion Our results indicate that AFD disrupts the natural metapopulation dynamics of WCT populations in the basin. Passage for WCT at this barrier would reestablish metapopulation connectivity within the basin by allowing migratory individuals to make genetic contributions to populations upstream of the dam.

Wells, Craig D. (ORCID:0000000258513250)↗

DOE OSTI2021

Design and dispatch optimization of packaged ice storage systems within a connected community

The traditional implementation of cool thermal energy storage (CTES) must be reimagined within the context of a dynamic grid and smart buildings operating as connected communities. As most buildings do not operate central chillers or connect to district cooling loops, this necessitates a broader use of packaged CTES. Our objective is to begin answering the question of how such packaged CTES should be implemented within a connected community. We do so by presenting a simulation–optimization workflow employing building energy modeling software and a mixed-integer linear program to design and dispatch a packaged CTES technology to achieve minimum total annual cost. We demonstrate this methodology on a seven-building case study using current utility rates and find that total annual cooling energy costs can be reduced by 17.8% compared to baseline, after accounting for the cost of storage. We perform three parametric sensitivity studies to evaluate modeling assumptions and obtain the prioritization of storage procurement as a function of annualized life-cycle cost of storage. We find that a community optimization approach provides significantly different results than individual building optimizations and provides greater savings compared to baseline.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

A journey from nuclear criticality methods to high energy density radflow experiments

Los Alamos National Laboratory is a nuclear weapons laboratory supporting our nation's defense. In support of this mission is a high energy-density physics program in which we design and execute experiments to study radiationhydrodynamics phenomena and improve the predictive capability of our largescale multi-physics software codes on our big-iron computers. The Radflow project’s main experimental effort now is to understand why we haven't been able to predict opacities on Sandia National Laboratory's Z-machine. We are modeling an increasing fraction of the Z-machine's dynamic hohlraum to find multi-physics explanations for the experimental results. Further, we are building an entirely different opacity platform on Lawrence Livermore National Laboratory's National Ignition Facility (NIF), which is set to get results early 2017. Will the results match our predictions, match the Z-machine, or give us something entirely different? The new platform brings new challenges such as designing hohlraums and spectrometers. The speaker will recount his history, starting with one-dimensional Monte Carlo nuclear criticality methods in graduate school, radiative transfer methods research and software development for his first 16 years at LANL, and, now, radflow technology and experiments. Who knew that the real world was more than just radiation transport? Experiments aren't easy and they are as saturated with politics as a presidential election, but they sure are fun.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2017

A journey from nuclear criticality methods to high energy density radflow experiments

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Modeling Value Flows in Utility Rate Structures

As the increased adoption of distributed energy resources continues to challenge flat utility rate structures, time-varying rates and more dynamic mechanisms like transactive energy systems can better leverage customer-sited distributed energy resources to provide grid services. However, adopting new utility policies can be a timely process and requires a high level of transparency into the energy system. A wide range of stakeholders must understand who may be affected by policy changes and how. This work employs the valuation methodology developed under Pacific Northwest National Laboratory’s Transactive Systems Program to outline the functional differences in value flow under a series of conventional rate structures and a transactive energy system. The resulting value model illustrates the nuances that arise and highlights future avenues of work that will be necessary as utilities across the country continue to develop new rate structures and market mechanisms.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2022

GROWdb US River Systems - Samples

GROW Overview We developed the Genome Resolved Open Watersheds database (GROWdb), which aims to increase genomic sampling and understanding of global river microbiomes. An emphasis of GROWdb is to create a publicly available and ever-expanding microbial genome database that is focused on rivers while being interoperable with databases from other ecosystems. GROWdb is based on a network-of-networks approach to move beyond a small collection of well-studied rivers, towards a spatially distributed, global network of systematic observations. GROWdb represents the first microbial, river-focused resource parsed at various scales from genes to MAGs to community level including expression and potential based measurements that will be of interest to microbiologists, ecologists, geochemists, hydrologists, and modelers. Dataset Acknowledgement GROWdb contains data from various research campaigns, please acknowledge the following data generators, as appropriate: WHONDRS derived genomes or samples - include this statement in your acknowledgements: “This study used data from the Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS) under the River Corridor Science Focus Area (SFA) at the Pacific Northwest National Laboratory (PNNL) that was generated at the U.S. Department of Energy (DOE) Joint Genome Institute User Facility. PNNL is operated by Battelle Memorial Institute for the U.S. DOE under Contract No. DE-AC05-76RL01830. The SFA is supported by the U.S. DOE, Office of Biological and Environmental Research (BER), Environmental System Science (ESS) Program.” Total Samples loaded onto this Narrative: 178 Note: Not all GROW samples may be loaded into KBase Data Availability The data underlying GROWdb are accessible across various platforms to ensure all levels of data structure are widely available. First, all reads and MAGs are publicly hosted on National Center for Biotechnology (NCBI) under Bioproject PRJNA946291. Second, all data related data presented here including MAG annotations, extended data tables, phylogenetic tree files, antibiotic resistance gene database files, and MAG abundance tables are available in Zenodo (link). Beyond the flat database files listed above, our aim for GROWdb was to maximize data use by making the data available in searchable and interactive platforms including the National Microbiome Data Collaborative (NMDC) data portal, the Department of Energy’s Systems Biology Knowledgebase (KBase), and a GROW specific user interface released here, GROWdb Explorer. Each platform provides different ways to interact with GROWdb: NMDC GROWdb formed a pilot project for the NMDC. Specifically, individual GROWdb datasets (metagenomes, metatranscriptomes, etc) are easily accessible and searchable through the NMDC data portal, where they are systematically connected to each other and to a rich suite of sample information and standard analysis results, following Findable, Accessible, Interoperable, and Reusable (FAIR) data practices. KBase GROWdb is publicly available within KBase, including samples (this Narrative), MAGs, and corresponding genome scale metabolic models. Access within KBase allows for immediate access and reuse of data, including comparison to private data using KBase’s 500+ analysis tools. Other linked narratives in KBase: GROW Metagenome Assembled Genomes (MAGs) GROW Metabolic Models GROWdb Explorer GROWdb data is also explorable through a graphical user interface built through the Colorado State University Geospatial Centroid (https://geocentroid.shinyapps.io/GROWdatabase/), allowing users to search and graph microbial and spatial data simultaneously. In summary, this microbial genome resource represents the first publicly available genome collection from rivers and offers data that can be leveraged across microbiome studies. GROWdb is an expanding repository to incorporate and unify global river multi-omic data for the future.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Analysis of Dynamic Stress in The Reactor Core Barrel Due to the Pressure Pulsations

This article presents vibrations analysis of the reactor core barrel caused by pressure pulsations induced by the main coolant pump. For this purpose, the calculations of the pressure distribution in the annulus between the core barrel and the reactor pressure vessel, bounded above by a separating ring were performed. Using transfer matrix method is obtained the solution of two-dimensional problem of pressure pulsations in the annulus between reactor core barrel and reactor vessel. The calculation results are compared with the pulsation pressure measurements made at commissioning unit 2 of the South Ukraine Nuclear Power Station. The distribution of pressure over the height of core barrel was obtained, which makes possible to estimate its strength for variant deformation of the core barrel as a beam, and in the case of deformation of the core barrel as a shell. The calculation results are used to assess the reliability of core barrel pre-load, which clamps the core barrel flange in place at the top, at full power operating. (author)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Simulation-Guided 3D Nanomanufacturing via Focused Electron Beam Induced Deposition

Focused electron beam induced deposition (FEBID) is one of the few techniques that enables direct-write synthesis of free-standing 3D nanostructures. While the fabrication of simple architectures such as vertical or curving nanowires has been achieved by simple trial and error, processing complex 3D structures is not tractable with this approach. This is due, inpart, to the dynamic interplay between electron–solid interactions and the transient spatial distribution of absorbed precursor molecules on the solid surface. Here, we demonstrate the ability to controllably deposit 3D lattice structures at the micro/nanoscale, which have received recent interest owing to superior mechanical and optical properties. Moreover, a hybrid Monte Carlo–continuum simulation is briefly overviewed, and subsequently FEBID experiments and simulations are directly compared. Finally, a 3D computer-aided design (CAD) program is introduced, which generates the beam parameters necessary for FEBID by both simulation and experiment. In using this approach, we demonstrate the fabrication of various 3D lattice structures using Pt-, Au-, and W-based precursors.

3D nanoprinting↗