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DOE OSTI2023

tih_vqe [SWR-23-32]

This software supports the paper, "Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules," published in the International Journal of Quantum Chemistry, whose abstract is as follows: Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real-world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately-sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near-term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near-term feasibility of modeling a molecule with d-orbitals on real quantum hardware. We demonstrate that the inclusion of d-orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE+UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

Graf, Peter↗

DOE OSTI2026

Impact of Extreme Heat on Emergency Department Admissions for Childhood and Adult Asthma: An Evaluation of Earth Observations and Heat Wave Definitions

Extreme heat has been associated with adverse health outcomes, yet its impact on asthma exacerbations remains understudied. This is, in part, due to data limitations: research that relies on weather station records and aggregated health statistics cannot resolve fine-scale differences in heat impacts. This study investigates the association between heat wave definitions and summertime asthma-related emergency department visits in Baltimore, Maryland from 2016 to 2022, including 819 adult and 695 pediatric exacerbations. Using geocoded electronic health records and air temperature measurements at several spatial resolutions, we applied a case-crossover design with conditional logistic regressions at the census block group and tract levels. We found strong associations between asthma exacerbations and nighttime heat wave definitions based on relative thresholds of minimum temperatures when census block group or tract level temperature estimates were used. These relationships were significant for both age groups and showed elevated risks in socially vulnerable areas. In contrast, heat wave definitions derived from the city's primary National Weather Service synoptic weather station show associations between asthma and daytime heat extremes, suggesting that the character of the heat hazard depends on the scale at which it is defined. The extreme heat event definition used by Baltimore City's Code Red system showed no significant association with exacerbations. These findings highlight the importance of data resolution in shaping health inferences related to extreme heat in urban environments. Further, this study demonstrates that, regardless of spatial scale, extreme heat is associated with asthma exacerbations in both age groups.

Corpuz, B. [Johns Hopkins University, Baltimore, M↗

DOE OSTI2023

Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules

Abstract Materials simulations involving strongly correlated electrons pose fundamental challenges to state‐of‐the‐art electronic structure methods but are hypothesized to be the ideal use case for quantum computing algorithms. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real‐world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near‐term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using the VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies using it have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near‐term feasibility of modeling a molecule with d‐orbitals on real quantum hardware. We demonstrate that the inclusion of d‐orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE + UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Virtual Time III, Part 3: Throttling and Message Cancellation

This is Part 3 of a trio of papers that unify in a natural way the two historically distinct parallel discrete event synchronization paradigms, optimistic and conservative, combining the best properties of both into a single framework called Unified Virtual Time (UVT). In this part, we survey the synchronization effects that can be achieved by restricting to corner cases the relationships permitted among the control variables, GVT, CVT, TVT, and LVT, which were defined in Part 1. Here we also survey various throttling policies from the literature and describe how they can be implemented in UVT by controlling the value of TVT, including policies that can take advantage of rollback in addition to LP blocking. A significant result is a new category of efficient and higher precision throttling algorithms for optimistic execution that are based on optimistic lookahead, defined in a way that is symmetric to what we now call the conservative lookahead information that is traditionally used for conservative synchronization. Finally, we present a novel algorithm allowing the choice between lazy and aggressive cancellation to be made on a message-by-message basis using either external logic expressed in the model code, or policy code internal to the simulator, or a mixture of both.

throttling↗

DOE OSTI2022

Fast Solution of Fully Implicit Runge--Kutta and Discontinuous Galerkin in Time for Numerical PDEs, Part II: Nonlinearities and DAEs

Fully implicit Runge--Kutta (IRK) methods have many desirable accuracy and stability properties as time integration schemes, but high-order IRK methods are not commonly used in practice with large-scale numerical PDEs because of the difficulty of solving the stage equations. This paper introduces a theoretical and algorithmic framework for solving the nonlinear equations that arise from IRK methods (and discontinuous Galerkin discretizations in time) applied to nonlinear numerical PDEs, including PDEs with algebraic constraints. Several new linearizations of the nonlinear IRK equations are developed, offering faster and more robust convergence than the often-considered simplified Newton, as well as an effective preconditioner for the true Jacobian if exact Newton iterations are desired. Inverting these linearizations requires solving a set of block 2 x 2 systems. Under quite general assumptions, it is proven that the preconditioned 2 x 2 operator's condition number is bounded by a small constant close to one, independent of the spatial discretization, spatial mesh, and time step, and with only weak dependence on the number of stages or integration accuracy. Moreover, the new method is built using the same preconditioners needed for backward Euler-type time stepping schemes, so can be readily added to existing codes. The new methods are applied to several challenging fluid flow problems, including the compressible Euler and Navier--Stokes equations, and the vorticity-streamfunction formulation of the incompressible Euler and Navier--Stokes equations. Up to 10th-order accuracy is demonstrated using Gauss IRK, while in all cases fourth-order Gauss IRK requires roughly half the number of preconditioner applications as required by standard Singly diagonally implicit Runge--Kutta methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Thermal Neutron Scattering Improvements and Fixes for MCNP6.3 [Slides]

Major error (10,000+ pcm) discovered when using uranium-dioxide or uranium-nitride included in ENDF80SaB2 release. Improvements are being made towards preparing the code for ENDF/B-VIII.1 (ACE) format updates. A minor error (0-10’s pcm) was discovered while working on new capability development for Lab Directed Research & Development (LDRD) project. Previously, only a single coherent or incoherent elastic channel (along with an inelastic channel) was allowed in a thermal neutron scattering evaluation and subsequent processed ACE file. Based on what is planned in ENDF/B-VIII.1 release, there will be (a) new thermal scattering evaluation(s) which uses this mixed-mode coherent and incoherent elastic scattering blocks. MCNP6.3 has been modified to be able to handle such data in the future. Some reorganization has been made in the cross section calculation (acetot, sabcol, colidn) in the presence of TSL data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Physical and thermal property changes under uniform oxidation in nuclear graphite

Material property changes of fine- and medium-grain nuclear graphite grades were measured after subjection to uniform oxidation. The cores of high temperature reactors are composed of large nuclear graphite block components. Here, these large core components are designed to provide neutron moderation and reflection, create a large thermal sink to assist in operational control, and form the solid core structure containing the nuclear fuel, coolant channels, and the safety critical channels for control rod insertion. Oxidation is a principle degradation mechanism affecting all aspects of the nuclear graphite component functions. This study addresses the underlying physical property changes of nuclear-graphite components for oxidized mass loss ranges beyond the current recommended ASME code rule limits to ensure structural integrity within the graphite components (a maximum mass loss = 10%).

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Phenopacket-tools: Building and validating GA4GH Phenopackets

The Global Alliance for Genomics and Health (GA4GH) is a standards-setting organization that is developing a suite of coordinated standards for genomics. The GA4GH Phenopacket Schema is a standard for sharing disease and phenotype information that characterizes an individual person or biosample. The Phenopacket Schema is flexible and can represent clinical data for any kind of human disease including rare disease, complex disease, and cancer. It also allows consortia or databases to apply additional constraints to ensure uniform data collection for specific goals. We present phenopacket-tools, an open-source Java library and command-line application for construction, conversion, and validation of phenopackets. Phenopacket-tools simplifies construction of phenopackets by providing concise builders, programmatic shortcuts, and predefined building blocks (ontology classes) for concepts such as anatomical organs, age of onset, biospecimen type, and clinical modifiers. Phenopacket-tools can be used to validate the syntax and semantics of phenopackets as well as to assess adherence to additional user-defined requirements. The documentation includes examples showing how to use the Java library and the command-line tool to create and validate phenopackets. We demonstrate how to create, convert, and validate phenopackets using the library or the command-line application. Source code, API documentation, comprehensive user guide and a tutorial can be found at https://github.com/phenopackets/phenopacket-tools. The library can be installed from the public Maven Central artifact repository and the application is available as a standalone archive. The phenopacket-tools library helps developers implement and standardize the collection and exchange of phenotypic and other clinical data for use in phenotype-driven genomic diagnostics, translational research, and precision medicine applications.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

A CRISPRi-dCas9 System for Archaea and Its Use To Examine Gene Function during Nitrogen Fixation by Methanosarcina acetivorans

CRISPR-based systems are emerging as the premier method to manipulate many cellular processes. In this study, a simple and efficient CRISPR interference (CRISPRi) system for targeted gene repression in archaea was developed. The Methanosarcina acetivorans CRISPR-Cas9 system was repurposed by replacing Cas9 with the catalytically dead Cas9 (dCas9) to generate a CRISPRi-dCas9 system for targeted gene repression. To test the utility of the system, genes involved in nitrogen (N2) fixation were targeted for dCas9-mediated repression. First, the nif operon (nifHI 1 I 2 DKEN) that encodes molybdenum nitrogenase was targeted by separate guide RNAs (gRNAs), one targeting the promoter and the other targeting nifD. Remarkably, growth of M. acetivorans with N 2 was abolished by dCas9-mediated repression of the nif operon with each gRNA. The abundance of nif transcripts was >90% reduced in both strains expressing the gRNAs, and NifD was not detected in cell lysate. Next, we targeted NifB, which is required for nitrogenase cofactor biogenesis. Expression of a gRNA targeting the coding sequence of NifB decreased nifB transcript abundance >85% and impaired but did not abolish growth of M. acetivorans with N2. Finally, to ascertain the ability to study gene regulation using CRISPRi-dCas9, nrpR1, encoding a subunit of the repressor of the nif operon, was targeted. The nrpR1 repression strain grew normally with N2 but had increased nif operon transcript abundance, consistent with NrpR1 acting as a repressor. Furthermore, these results highlight the utility of the system, whereby a single gRNA when expressed with dCas9 can block transcription of targeted genes and operons in M. acetivorans.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

New cyclophilin D inhibitor rescues mitochondrial and cognitive function in Alzheimer’s disease

Abstract Mitochondrial dysfunction is an early pathological feature of Alzheimer disease and plays a crucial role in the development and progression of Alzheimer’s disease. Strategies to rescue mitochondrial function and cognition remain to be explored. Cyclophilin D (CypD), the peptidylprolyl isomerase F (PPIase), is a key component in opening the mitochondrial membrane permeability transition pore, leading to mitochondrial dysfunction and cell death. Blocking membrane permeability transition pore opening by inhibiting CypD activity is a promising therapeutic approach for Alzheimer’s disease. However, there is currently no effective CypD inhibitor for Alzheimer’s disease, with previous candidates demonstrating high toxicity, poor ability to cross the blood–brain barrier, compromised biocompatibility and low selectivity. Here, we report a new class of non-toxic and biocompatible CypD inhibitor, ebselen, using a conventional PPIase assay to screen a library of ∼2000 FDA-approved drugs with crystallographic analysis of the CypD-ebselen crystal structure (PDB code: 8EJX). More importantly, we assessed the effects of genetic and pharmacological blockade of CypD on Alzheimer’s disease mitochondrial and glycolytic bioenergetics in Alzheimer’s disease-derived mitochondrial cybrid cells, an ex vivo human sporadic Alzheimer’s disease mitochondrial model, and on synaptic function, inflammatory response and learning and memory in Alzheimer’s disease mouse models. Inhibition of CypD by ebselen protects against sporadic Alzheimer’s disease- and amyloid-β-induced mitochondrial and glycolytic perturbation, synaptic and cognitive dysfunction, together with suppressing neuroinflammation in the brain of Alzheimer’s disease mouse models, which is linked to CypD-related membrane permeability transition pore formation. Thus, CypD inhibitors have the potential to slow the progression of neurodegenerative diseases, including Alzheimer’s disease, by boosting mitochondrial bioenergetics and improving synaptic and cognitive function.

Neurosciences & Neurology↗

DOE OSTI2024

Model Validation and Uncertainty Quantification on the KRUSTY Microreactor Design Using GRIFFIN Neutron Transport Code [Poster]

Argonne National Laboratory (ANL) and INL have developed a GRIFFIN steady state neutronics model for the multiphysics simulations of the Kilopower Reactor Using Sterling TechnologY (KRUSTY) microreactor in the Multiphysics Object Oriented Simulation Environment (MOOSE). The reliability of such deterministic neutronics models can be validated by comparing with computations from Monte Carlo codes (e.g. MCNP, SERPENT, OpenMC, Shift, etc). Furthermore, potential modeling/design improvements can be identified by incorporating uncertainty quantification (UQ), which can be performed by MOOSE’s Stochastic Tools Module (STM). KRUSTY is a prototype for a 5-kW thermal nuclear-powered space reactor. Its primary components consist of nuclear fuel, heat pipes, a control rod, a reflector, and the shielding. The fuel consists of 3 stacked U-7.65Mo cylinders with a hole in the center for the control rod. 8 liquid sodium heat pipes transfer fission energy from the solid fuel block to the Sterling power conversion system where the energy is extracted, and the cooled sodium flows back to the core via capillary action . The movable Boron Carbide control rod regulates the neutron population during startup or when a reactor temperature boost is needed . The beryllium oxide reflector is in 3 places in the reactor; it surrounds the core axially, it lies beneath the core on a platen, and it is present in the shim. The axial and lower reflectors rest on an adjustable stainless-steel platen that moves upward to cover the fuel and help the reactor reach criticality. Lastly, radial stainless steel surrounds the core offering protection from radiation exposure .

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Coupling Subsurface and Above-Surface Models for Optimizing the Design of Borefields and District Heating and Cooling Systems

Accurate dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange for seasonal energy storage. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes without flowing groundwater. While detailed simulation tools for subsurface heat and mass transfer exist, these fall short in simulating above-surface energy systems. To support the design and operation of such systems, the study developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the subsurface. For the first, it uses the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, it uses the TOUGH simulator. The TOUGH family of codes can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. The study validated the coupled modeling approach by comparing the simulation results with one from the g-function based ground response model. It then looked into effects when the water table and the regional groundwater flow are considered in the ground, from the perspective of heat exchange between borehole and ground, and the electrical consumption of the district heating and cooling systems. To access the simulation models, please find the links in the submission: -- For coupled approach validation: see model Buildings.Fluid.Geothermal.Borefields.Examples.BorefieldsWithTough and Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from the "Modelica Building Library" resource, branch issue1495_tough_interface, commit a2667c0. -- For the study of the effect of water table: see model Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO, commit 760de49. -- For the study of the effect of regional groundwater flow: see Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO_3D, commit c2a2d2a. The coupling interface script "GrounResponse.py" can be found from the above links in the folder Buildings/Resources/Python-Sources. Also, the needed files for TOUGH simulation are in the folder Buildings/Resources/Python-Sources/ToughFiles that can be accessed through the above links. A brief description of these files is given below; detailed specifications for the first three files may be found in the TOUGH3 Users Guide (Jung et al., 2018) https://tough.lbl.gov/documentation/tough-manuals/. (1) INCON - initial conditions for each grid block (2) INFILE - main input file with material properties and control parameters (3) MESH - description of the computational grid (4) readsave - Modelica/TOUGH interface program: read the final output of TOUGH simulation after TOUGH time step and prepare for transfer to Modelica for next Modelica time step (5) readsave.inp - input parameters for program readsave (6) writeincon - Modelica/TOUGH interface program: write the output of Modelica after Modelica time step and prepare for transfer to TOUGH as initial conditions for the next TOUGH step (7) writeincon.inp - input parameters for program writeincon

15 GEOTHERMAL ENERGY↗

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 OSTI2023

Geothermal Play Fairway Analysis, Part 2: GIS methodology

Play Fairway Analysis (PFA) in geothermal exploration originates from a systematic methodology developed within the petroleum industry and is based on a geologic, geophysical, and hydrologic framework of identified geothermal systems. We tailored this methodology to study the geothermal resource potential of the Snake River Plain and surrounding region, but it can be adapted to other geothermal resource settings. We adapted the PFA approach to geothermal resource exploration by cataloging the critical elements controlling exploitable hydrothermal systems, establishing risk matrices that evaluate these elements in terms of both probability of success and level of knowledge, and building a code-based ‘processing model’ to process results. A geographic information system was used to compile a range of different data types, which we refer to as elements (e.g., faults, vents, heat flow, etc.), with distinct characteristics and measures of confidence. Discontinuous discrete data (points, lines, or polygons) for each element were transformed into continuous interpretive 2D grid surfaces called evidence layers. Because different data types have varying uncertainties, most evidence layers have an accompanying confidence layer which reflects spatial variations in these uncertainties. Risk layers, as defined here, are the product of evidence and confidence layers, and are the building blocks used to construct Common Risk Segment (CRS) maps for heat, permeability, and seal, using a weighted sum for permeability and heat, but a different approach with seal. CRS maps quantify the variable risk associated with each of these critical components. In a final step, the three CRS maps were combined into a Composite Common Risk Segment (CCRS) map, using a modified weighted sum, for results that reveal favorable areas for geothermal exploration. Additional maps are also presented that do not mix contributions from evidence and confidence (to allow an isolated view of evidence and confidence), as well as maps that calculate favorability using the product of components instead of a weighted sum (to highlight where all components are present). Our approach helped to identify areas of high geothermal favorability in the western and central Snake River Plain during the first phase of study and helped identify more precise local drilling targets during the second phase of work. By identifying favorable areas, this methodology can help to reduce uncertainty in geothermal energy exploration and development.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

Genetic algorithm optimization of nuclear criticality experiment for reduction of intermediate-energy 239 Pu nuclear data uncertainties

Nuclear criticality experiments are conducted to investigate specific nuclear data important for safe handling and storage of fissile materials, reactor design and operation, and the validation of radiation transport codes. Incorrect or uncertain nuclear data can prohibitively impact operational safety limits, reactor licensing, and predictive simulation capability; therefore, integral measurements from criticality experiments are necessary and should be performed frequently. To maximize the impact of the integral measurements, it is important to consider experiment geometry, material selection, and component dimensions. When taking these considerations into account, the experiment design process becomes iterative and very time intensive. This work utilizes a genetic algorithm to efficiently explore potential nuclear criticality experiment designs for the Laboratory Directed Research & Development project PARADIGM (PARallel Approach of Differential and InteGral Measurements) at Los Alamos National Laboratory. In this paper, the building blocks of the genetic algorithm are discussed in detail, the genetic algorithm methodology is verified, and the genetic algorithm is used to produce three candidate experiment models for the final PARADIGM design. The three candidate models produced by the genetic algorithm consist of copper-reflected assemblies containing 14 repeating units of alumina, graphite, boron, and plutonium plates. Furthermore, in addition to the optimization results, final design considerations are also discussed for designs with a height and/or weight very close to or slightly above assembly machine operational limits.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

High-Resolution Comonomer Sequencing of Blocky Brominated Syndiotactic Polystyrene Copolymers Using 13C NMR Spectroscopy and Computer Simulations

This work demonstrates the first high-resolution comonomer sequencing of Blocky brominated syndiotactic polystyrene (sPS-co-sPS-Br) copolymers based on pentad assign- ments of the quaternary carbon region of the nuclear magnetic resonance spectrum. Copolymers containing p-bromostyrene (Br-Sty) units were prepared in matched sets using postpolymerization bromination methods carried out in the heterogeneous gel state (Blocky) and homogeneous solution state (Random). Quantitative information from the quaternary carbon spectra, heteronuclear multiple bond correlation spectroscopy, electronic structure calculations, and simulated statistically random copolymers was correlated to confirm the carbon resonance assignments for all 20 possible pentad comonomer sequences. Using the experimental pentad sequence prevalences, a computer code was developed to simulate chains with microstructures typical of each sample as a means to visually represent the copolymer blockiness with quantitative precision. Based on the microstructure and distribution of run lengths in these chains, the simulations revealed that the Blocky copolymers contain a high degree of blockiness. By comparing the run lengths in the simulated chains to the average number of styrene units in a crystalline segment of sPS (found by small-angle X-ray scattering), copolymer crystallizability was predicted. For the simulated Blocky B-21% (21 mol % Br-Sty) chain, the probability of randomly selecting a styrene unit in a crystallizable block was 25.8%, while that in the simulated Random R-18% was zero, in excellent agreement with the experimental crystallization behavior measured by differential scanning calorimetry. Additionally, these predictions confirmed that the simulated chains accurately represent the ensemble of chains in their respective copolymer samples. Furthermore, each simulated Blocky chain contained one or more long sPS blocks that paralleled the measured 38-40 styrene units spanning a crystalline segment within the sPS/CCl4 gel. This finding affirmed that the long sPS segments originated from the precise lamellar structure within the heterogeneous gel morphology (i.e., block length is correlated with lamellar thickness). Overall, the ability to tailor the copolymer microstructure through control of the semicrystalline gel morphology opens the door to synthesizing ordered copolymers by postpolymerization functionalization processes with unprecedented levels of compositional control.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Controls Optimization Final Report, Controls Algorithms Report, Control Optimization - SPA II: Heaving Buoy Test Results [Three reports]

The over-arching project objective is to fully develop and validate optimal controls frameworks that can subsequently be applied widely to different WEC devices and concepts. Optimal controls of WEC devices represent a fundamental building block for WEC designers that must be considered as an integral part of every stage of device development. Using a building-blocks approach to optimal controls development, this effort will result in the full development of a feed-forward and feed-back control approach and a wave prediction system. Phase I focused primarily on numerical offline optimization and validation using wave tank testing of three industry partners’ WEC devices, including; CalWave, Ocean Energy, and Resolute Marine Energy. These industry partnerships allowed us to identify optimal control strategies for these different WEC topologies at different maturity levels. Phase II focused on demonstrating an integrated control system on an at-sea prototype that is to be custom-built and maturing the HW and SW required to successfully run our advanced controls code frameworks on at-sea systems. A secondary focus during phase II is to adapt our systems identification, controls and wave-prediction frameworks to become more robust and comprehensive in respect to RT capability, robustness, and reliability.

16 TIDAL AND WAVE POWER↗

DOE OSTI2025

Progress Towards the Validation of a new RELAP5-3D model of the High Temperature Test Facility

Validation is a key step in the development of any type of systems model. As the next generation of reactors approaches, the need for codes that have been validated for these new types of systems continues to grow. An example of a prominent option is the Reactor Excursion Leak Analysis Program (RELAP5-3D), developed by Idaho National Laboratory. This code was developed for the purpose of systems level thermal-hydraulic modeling of light water reactors (LWRS) and postulated transients that can occur in LWRS.RELAP5-3D has been substantially validated against LWR data. Due to its long history as a reactor safety analysis tool, there has been an effort to adapt RELAP5-3D for the purposes of advanced reactor concepts such as prismatic high-temperature gas-cooled reactors (HTGRs). However, RELAP5-3D has not nearly been validated and verified for HTGRs to the degree of LWRs, warranting verification and validation opportunities with computational benchmarks and existing experimental facilities. Examples of such facilities include the modular high-temperature gas-cooled reactor (MHTGR) 350 and the high temperature engineering test reactor (HTTR) from Japan. The MHTGR 350 is a benchmark design concept for code-to-code verification purposes; therefore, it does not provide any experimental data for validation opportunities The HTTR provides useful multiphysics validation data but does not have the in-core instruments to generate thermal-hydraulic experimental data to help with RELAP5-3D validation. Consequently, a facility that could provide key in-core temperatures for thermal-hydraulic validation was still needed. The High Temperature Test Facility (HTTF) is an integral effects facility for HTGR thermal hydraulics developed and operated by Oregon State University. HTTF represents ¼ length scale of the General Atomics MHTGR and is rated for a total power of 2.2 MW. Axially, the core consists of an upper and lower reflector and 10 blocks, numbered from bottom to top (Block 1 is right above lower reflector). The core is heated via graphite resistive heater rods, with respective channels distributed throughout the core. The primary coolant is helium and heat can radiate out of the core to the reactor cavity cooling system (RCCS), which is cooled by water. The primary purpose of the facility is to investigate pressurized conduction cooldown (PCC) and depressurized conduction cooldown (DCC) transients, which are also referred to as the pressurized and depressurized loss of forced cooling respectively. Two experiments were chosen to perform the validation study with a RELAP5-3D model of HTTF. These experiments are PG-27 (PCC) and PG-29 (DCC). These were chosen based off of the quality of available experimental data before and during the experiment which led to their inclusion in the HTGR Thermal Hydraulics Benchmark.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗