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DOE OSTI2022

Machine learning predictions of irradiation embrittlement in reactor pressure vessel steels

Abstract Irradiation increases the yield stress and embrittles light water reactor (LWR) pressure vessel steels. In this study, we demonstrate some of the potential benefits and risks of using machine learning models to predict irradiation hardening extrapolated to low flux, high fluence, extended life conditions. The machine learning training data included the Irradiation Variable for lower flux irradiations up to an intermediate fluence, plus the Belgian Reactor 2 and Advanced Test Reactor 1 for very high flux irradiations, up to very high fluence. Notably, the machine learning model predictions for the high fluence, intermediate flux Advanced Test Reactor 2 irradiations are superior to extrapolations of existing hardening models. The successful extrapolations showed that machine learning models are capable of capturing key intermediate flux effects at high fluence. Similar approaches, applied to expanded databases, could be used to predict hardening in LWRs under life-extension conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Physical implications of the extrapolation and statistical bootstrap of nucleon structure function ratios F 2 n F 2 p for mirror nuclei He 3 and H 3

A nuclear physics example of statistical bootstrap is used on the MARATHON nucleon structure function ratio data in the quark momentum fraction regions x B → 0 and x B → 1. The extrapolated F 2 ratio as quark momentum fraction x B → 1 is $\frac{F^n_2}{F^p_2}$ → 0.4 ± 0.05 and this value is compared to theoretical predictions. The extrapolated ratio when x B → 0 favors the simple model of isospin symmetry with the complete dominance of sea quarks at low momentum fraction. At high- x B , the proton quark distribution function ratio d/u is derived from the F 2 ratio and found to be d/u → 1/6. Our extrapolated values for both the $\frac{F^n_2}{F^p_2}$ ratio and the d/u parton distribution function ratio are within uncertainties of perturbative QCD values from quark counting, helicity conservation arguments, and a Dyson-Schwinger equation with a contact interaction model. In addition, it is possible to match the statistical bootstrap value to theoretical predictions by allowing two compatible models to act simultaneously in the nucleon wave function. Finally, one such example is nucleon wave functions composed of a linear combination of a quark-diquark state and a three-valence quark correlated state with coefficients that combine to give the extrapolated F 2 ratio at x B = 1.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

ORNL Design Engineering Library: Validated Thermoelectric Digital Twins

Radioisotope thermoelectric generators (RTGs) serve a crucial role in supplying thermal and electrical energy for reliable and long-duration power in remote and extreme environments. The thermal energy is provided by the decay of radioisotopes and is converted into electrical energy using the steady-state thermoelectric process by exploiting the Seebeck effect. Maintaining a thermal gradient through the material is necessary to drive current production. Modern predictive multi-physics tools are able to effectively describe the complex and strongly coupled phenomena needed for accurate model-based system engineering efforts needed to develop higher performing RTGs. Experimental validation of model simulations is essential to confirm the accuracy, reliability, and applicability of predictive multiphysics tools. Validation fosters confidence among users, helps meet regulatory requirements, and contributes to the ongoing improvement of simulation techniques, ultimately leading to better, safer, and more efficient designs and processes. Validated models can then be used as digital twins and can be interrogated to understand and quantify the performance gaps between theoretical and physical systems. These insights can be used to build higher performing systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Multiple incommensurate magnetic states in the kagome antiferromagnet Na 2 Mn 3 Cl 8

The kagome lattice can host exotic magnetic phases arising from frustrated and competing magnetic interactions. However, relatively few insulating kagome materials exhibit incommensurate magnetic ordering. Here, we present a study of the magnetic structures and interactions of antiferromagnetic Na 2 Mn 3 Cl 8 with an undistorted Mn 2+ kagome network. Using neutron-diffraction and bulk magnetic measurements, we show that Na 2 Mn 3 Cl 8 hosts two different incommensurate magnetic states, which develop at T N1 = 1.6 K and T N2 = 0.6 K. Magnetic Rietveld refinements indicate magnetic propagation vectors of the form q=(q x , q y , $\frac{3}{2}$), and our neutron-diffraction data can be well described by cycloidal magnetic structures. By optimizing exchange parameters against magnetic diffuse-scattering data, we show that the spin Hamiltonian contains ferromagnetic nearest-neighbor and antiferromagnetic third-neighbor Heisenberg interactions, with a significant contribution from long-ranged dipolar coupling. This experimentally determined interaction model is compared with density-functional-theory simulations. Using classical Monte Carlo simulations, we show that these competing interactions explain the experimental observation of multiple incommensurate magnetic phases and may stabilize multi-q states. Here, our results expand the known range of magnetic behavior on the kagome lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Performance analysis and tank test validation of a hybrid ocean wave-current energy converter with a single power takeoff

This paper introduces a hybrid ocean wave-current energy converter (HWCEC) that harvests energy from ocean waves and current simultaneously with a single power takeoff (PTO). Specifically, the wave energy is extracted through relative heaving motion between a floating buoy and a submerged second body, while the current energy is extracted using a marine current turbine (MCT). Energy from both sources are integrated by a hybrid PTO whose concept is based on a mechanical motion rectifier (MMR). The hybrid PTO with two one-way clutches converts bidirectional, up-and-down motion from the waves into unidirectional rotation of the generator. Meanwhile a third one-way clutch couples the MCT with the same generator. The wave and current can simultaneously or separately drive the same generator through different engagement and disengagement statuses of the one-way clutches. Time-domain simulation is conducted with hydrodynamic coefficients obtained from computational fluid dynamics analysis and boundary element method. Tank tests were conducted for a HWCEC under co-existing wave and current inputs. For comparison, separate baseline tests of a turbine and a two-body point absorber, each acting in isolation, are conducted. Experimental results validate the dynamic modeling and show that a HWCEC can increase the output power with a range between 29-87% over either current turbine and wave energy converter acting individually, and it can reduce by up to 70% the peak-to-average power ratio compared with the wave energy converter on the tested conditions.

16 TIDAL AND WAVE POWER↗

DOE OSTI2024

Chlorine Isotope Separations using Thermal Diffusion

As of the close of 2023 a thermal diffusion isotope separations (TDIS) apparatus was constructed, successful shakedown testing was achieved and enrichments of isotopic concentrations relative to natural abundance 35/37 Cl were collected. Further, the model for these enrichment experiments drove the timing for sampling and other critical, extrapolated functions that are discussed herein. Our decision to move forward in 2024 with the installation of a larger set of separation tubes and associated equipment was based on the successful development of the predictive model. The Chlorine Isotopes Project Team at PNNL is prepared to claim that the installation and hence its separative power is restricted only by the spatial limitations of the laboratory, and this at present appears to be the limiting feature to first pass high enriched 37 Cl.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2026

ResStock Measure Documentation: Cold Climate Air-Source Heat Pump

This report is part of series describing a variety of different ResStock™ measures. "Measures" refers to energy efficiency retrofits that can be applied to buildings during modeling. This documentation covers the "Cold Climate Air-Source Heat Pump" measure upgrade methodology and briefly discusses key results. All results can be accessed on the ResStock Open Energy Data Initiative "End-Use Load Profiles for the U.S. Building Stock" data lake and on the data viewer at resstock.nlr.gov.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Decoding the formation of hammerhead ion populations observed by Parker Solar Probe

Context. In situ observations by the Parker Solar Probe (PSP) have revealed new properties of the proton velocity distributions (VDs), including hammerhead features that suggest a non-isotropic broadening of the beams. Aims. The present work proposes a very plausible explanation for the formation of hammerhead proton populations through the action of a proton firehose-like instability triggered by the proton beam. Methods. We investigated a self-generated firehose-like instability driven by the relative drift of ion populations using a simplified moment-based quasi-linear (QL) theory. While simpler and faster than advanced numerical simulations, this toy model provided rapid insights and concisely highlighted the role of plasma micro-instabilities in relaxing the observed anisotropies of particle VDs in the solar wind and space plasmas. Results. The QL theory proposed here shows that the resulting transverse waves are right-hand polarized and have two consequences on the protons: (i) They reduce the relative drift between the beam and the core, but above all, (ii) they induce a strong perpendicular temperature anisotropy specific to the observed hammerhead ion beam. Moreover, the long-run QL results suggest that these hammerhead distributions are rather transitory states that are still subject to relaxation mechanisms, in which instabilities such as the one discussed here are very likely involved. This foundational work motivates future detailed studies using advanced methods.

Shaaban, Shaaban M. (ORCID:000000030465598X)↗

DOE OSTI2025

Catastrophic Cooling Instability in Optically Thin Plasmas

The solar corona is the prototypical example of a low-density environment heated to high temperatures by external sources. The plasma cools radiatively, and because it is optically thin to this radiation, it becomes possible to model the density, velocity, and temperature structure of the system by modifying the MHD equations to include an energy source term that approximates the local heating and cooling rates. The solutions can be highly inhomogeneous and even multiphase because the well-known linear instability associated with this source term, thermal instability, leads to a catastrophic heating and cooling of the plasma in the nonlinear regime. Here we show that there is a separate, much simpler linear instability accompanying this source term that can rival thermal instability in dynamical importance. The stability criterion is the isochoric one identified by Parker (1953), and we demonstrate that cooling functions derived from collisional ionization equilibrium are highly prone to violating this criterion. If catastrophic cooling instability can act locally in global simulations, then it is an alternative mechanism for forming condensations, and due to its nonequilibrium character, it may be relevant to explaining a host of phenomena associated with the production of cooler gas in hot, low density plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

diffpy.mpdf : open-source software for magnetic pair distribution function analysis

The open-source Python package diffpy.mpdf , part of the DiffPy suite for diffraction and pair distribution function analysis, provides a user-friendly approach for performing magnetic pair distribution function (mPDF) analysis. The package builds on existing libraries in the DiffPy suite to allow users to create models of magnetic structures and calculate corresponding one- and three-dimensional mPDF patterns. diffpy.mpdf can be used to perform fits to mPDF data either in isolation or in combination with atomic pair distribution function data for joint refinement of the atomic and magnetic structure. Examples are given using MnO and MnTe as representative antiferromagnetic compounds and MnSb as a representative ferromagnet.

36 MATERIALS SCIENCE↗

DOE OSTI2022

International Photovoltaic Modeling Intercomparison [Slides]

Irradiance transposition models seem to perform well, except the Isotropic with -11.25 W/m 2 underestimation. Most temperature models could not capture behavior when ΔΤ between module and ambient is negative. Uncertainties due to derate factors: modelers overbudgeted resulting in significant power underestimation; maybe ~10% is appropriate for commercial systems but not lab-scale? Most software and models cluster together showing good reproducibility among participants. Modeler’s skills seem to be more important than the PV model itself (flat efficiency with irradiance, positive power temperature coefficients, etc.). Results and best practices will be communicated in a journal article.

14 SOLAR ENERGY↗

DOE OSTI2023

An attached microalgae platform for recycling phosphorus through biologically mediated fertilizer formation and biomass cultivation

Nutrient management is a global challenge for protecting water bodies from eutrophication and for retaining and sustainably recycling phosphorus within the biosphere. This challenge is especially important for water resource recovery facilities (WRRFs) in jurisdictions that limit nutrient loads in plant effluent. A microalgae-based biofilm platform has been designed, constructed, and tested to remove phosphorus and nitrogen from anaerobic digester (AD) effluent filtrate through cultivating biomass and inducing the precipitation of a mineral called struvite (NH₄MgPO₄ · 6H₂O) using a rotating algae biofilm reactor (RABR). RABRs function by rotating a growth substratum through nutrient rich water and then into the atmosphere, immersing microalgae in both sunlight and water. Photosynthesis is utilized in RABR operation to enhance struvite formation by increasing the pH value within the biofilm through the uptake of carbon dioxide from solution. Measurements of pH trended higher with depth through the biofilm when exposed to light confirming the function of photosynthesis in increasing pH and, as a consequence, struvite formation. In addition, reducing RPM allows more time for water to evaporate through exposure of the biofilm to the atmosphere and provides a management option to exceed struvite solubility product. Struvite precipitation was predicted based on chemical analysis and MINTEQ modeling of ADE, was confirmed using Scanning Electron Microscopy and Energy Dispersive X-ray Spectroscopy, and quantified by determining ash content. Increase in pH within the biofilm was confirmed as photosynthetic photon flux density increased. While struvite precipitation and removal from wastewater is conventionally accomplished through physicochemical methods, this research is the first report of struvite enhanced formation through algae biofilm-based photosynthesis processes.

09 BIOMASS FUELS↗

DOE OSTI2021

Science & Technology Review: Climate Change Comes into Focus

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world. The cover image shows a simulation run on the Department of Energy’s (DOE’s) state-of-the-science Energy Exascale Earth Systems Model (E3SM), which leverages DOE’s advanced supercomputers for climate and earth science research. As the article beginning on p. 4 describes, the newly released version 2 will be used to simulate aspects of Earth’s variability at weather-scale resolution and investigate decadal changes in climate that will critically impact the United States in coming years.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

The use of a benign fast-growing cyanobacterial species to control microcystin synthesis from Microcystis aeruginosa

Introduction Microcystis aeruginosa(M. aeruginosa), one of the most abundant blue-green algae in aquatic environments, produces microcystin by causing harmful algal blooms (HABs). This study investigated the combined effects of nutrients and competition among cyanobacterial subpopulations on the synthesis of microcystin-LR. Methods Under varying nitrogen and phosphorus concentrations, cyanobacterial coculture, and the presence of algicidal DCMU, the growth was monitored by optical density analysis or microscopic counting, and the microcystin production was analyzed using high-performance liquid chromatography-UV. Furthermore, growth and toxin production were predicted using a kinetic model. Results and discussion First, coculture with the fast-growing cyanobacteriumSynechococcus elongatusUTEX 2973 (S. elongatus) reducedM. aeruginosabiomass and microcystin production at 30°C. Under high nitrogen and low phosphorus conditions,S. elongatuswas most effective, limitingM. aeruginosagrowth and toxin synthesis by up to 94.7% and 92.4%, respectively. Second, this biological strategy became less effective at 23°C, whereS. elongatusgrew more slowly. Third, the photosynthesis inhibitor DCMU (3-(3,4-dichlorophenyl)-1,1-dimethylurea) inhibitedM. aeruginosagrowth (at 0.1 mg/L) and microcystin production (at 0.02 mg/L). DCMU was also effective in controlling microcystin production inS. elongatus–M. aeruginosacocultures. Based on the experimental results, a multi-substrate, multi-species kinetic model was built to describe coculture growth and population interactions. Conclusion Microcystin from representative toxin-producingM. aeruginosacan be controlled by coculturing fast-growing benign cyanobacteria, which can be made even more efficient if appropriate algicide is applied. This study improved the understanding of the biological control of microcystin production under complex environmental conditions.

Microbiology↗

DOE OSTI2021

The HST See Change Program. I. Survey Design, Pipeline, and Supernova Discoveries*

The See Change survey was designed to make z > 1 cosmological measurements by efficiently discovering high-redshift Type Ia supernovae (SNe Ia) and improving cluster mass measurements through weak lensing. This survey observed twelve galaxy clusters with the Hubble Space Telescope (HST) spanning the redshift range z = 1.13–1.75, discovering 57 likely transients and 27 likely SNe Ia at z ~ 0.8–2.3. As in similar previous surveys, this proved to be a highly efficient use of HST for supernova observations; the See Change survey additionally tested the feasibility of maintaining, or further increasing, the efficiency at yet higher redshifts, where we have less detailed information on the expected cluster masses and star formation rates. Furthermore, we find that the resulting number of SNe Ia per orbit is a factor of ~8 higher than for a field search, and 45% of our orbits contained an active SN Ia within 22 rest-frame days of peak, with one of the clusters by itself yielding 6 of the SNe Ia. We present the survey design, pipeline, and supernova discoveries. Novel features include fully blinded supernova searches, the first random forest candidate classifier for undersampled IR data (with a 50% detection threshold within 0.05 mag of human searchers), real-time forward-modeling photometry of candidates, and semi-automated photometric classifications and follow-up forecasts. We also describe the spectroscopic follow-up, instrumental in measuring host galaxy redshifts. The cosmology analysis of our sample will be presented in a companion paper.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Venus Observations at 40 and 90 GHz with CLASS

Using the Cosmology Large Angular Scale Surveyor, we measure the disk-averaged absolute Venus brightness temperature to be 432.3 ± 2.8 K and 355.6 ± 1.3 K in the Q and W frequency bands centered at 38.8 and 93.7 GHz, respectively. At both frequency bands, these are the most precise measurements to date. Furthermore, we observe no phase dependence of the measured temperature in either band. Our measurements are consistent with a CO 2 -dominant atmospheric model that includes trace amounts of additional absorbers like SO 2 and H 2 SO 4 .

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Magnetic properties of the Shastry-Sutherland lattice material BaNd 2 ZnO 5

We investigate the physical properties of the Shastry-Sutherland lattice material BaNd 2 ZnO 5 . Neutron diffraction, magnetic susceptibility, and specific heat measurements reveal antiferromagnetic order below 1.65 K. The magnetic order is found to be a 2–Q magnetic structure with the magnetic moments lying in the Shastry-Sutherland lattice planes comprising the tetragonal crystal structure of BaNd 2 ZnO 5 . The ordered moment for this structure is 1.9(1) μB per Nd ion. Inelastic neutron scattering measurements reveal that the crystal field ground state doublet is well separated from the first excited state at 8 meV. The crystal field Hamiltonian is determined through simultaneous refinement of models with both the LS coupling and intermediate coupling approximations to the inelastic neutron scattering and magnetic susceptibility data. The ground state doublet indicates that the magnetic moments lie primarily in the basal plane with magnitude consistent with the size of the determined ordered moment.

36 MATERIALS SCIENCE↗

DOE OSTI2023

IDAES-PSE 2.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost, most environmentally sustainable solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.0.0 Release Highlights Removal of deprecated features from IDAES v1 Update to Pyomo v6.5 – this required a number of updates to support the new NL solver writer and to address some changes in Pyomo Creation of new testing suite for backward compatibility, model robustness and verification More general implementation of the Helmholtz EoS. This brings some new features like standard property diagrams, choice of mass or mole basis, and new state variable options Standardizing names in Heat Exchanger models (breaking change from v2.0.0a2): Control Volumes named hot_side and cold_side Ports names hot_side_inlet, hot_side_outlet, cold_side_inlet and cold_side_outlet Config Blocks names hot_side_config and cold_side_config Config arguments for user provided names for each side: hot_side_name and cold_side_name. Updating Keras surrogate tool to use v1.1 of OMLT New prototype API for model initialization (idaes.core.initialization) The new API uses "Model Initializer" objects instead of class methods, allowing for the definition of multiple initialization routines for a single model A number of common, model agnostic initialization routines have also been defined, including initialization from data, block-decomposition and a general hierarchical approach equivalent to the existing method for common unit models New metadata for thermophysical properties – valid_range This can be used to record the range of values over which a property value can be trusted, such as the range of experimental data used to regress parameters A number of new utility functions have been added to check for properties with values outside the valid range and to set bounds based on this metadata Updated construction of balance expressions in Control Volumes to remove unneeded terms In the past, unneeded terms were added as a constant 0 term, however they will now be dropped entirely from the expression This was necessary due to more strict unit checking in the new Pyomo solver writer which no longer ignores 0 terms Updates to metadata for thermophysical properties to better define known properties and units of measurement This results in more strict enforcement of standard naming for thermophysical and reaction properties Users can still define custom properties, but these must be done explicitly using the define_custom_properties() method instead of being implicitly created by add_property() Updated convergence tester utility tool to support definition of benchmark files (JSON format) and comparison of performance to benchmarks Set default iteration limit for IPOPT in IDAES config to 200 iterations Update scaling of example models to work with new Pyomo NL solver writer Improve testing of extensions and examples infrastructure to avoid need for downloading files Updated distillation column to centralize common functionality and remove a number of Pyomo warnings

IDAES↗