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At least 541 records · Page 30

Fission with Exotic Nuclei (Abbreviated Report)

Nuclear fission is a key mechanism involved in the synthesis of heavy elements in the Cosmos and is the primary explanation for the stability of superheavy elements. Nevertheless, our knowledge of fission remains extremely fragmented. Most experiments have been conducted only on a tiny number of stable actinide nuclei and are often incomplete, leading to gaps in our basic understanding of the process. For many radioactive isotopes, basic fission data such as the charge or mass distribution of the fragments is unknown. These gaps cannot always be filled by simulation alone. Common fission models contain too many free parameters and lack predictive power. In contrast, the fundamental theory of fission under development at LLNL is much more predictive, but its current computational cost is too high to be used extensively for data evaluations. A unique window of opportunity to resolve these limitations has recently opened: the U.S. nuclear science community is ramping up major experimental programs at the Facility for Rare Isotope Beams (FRIB, the DOE flagship facility in low-energy nuclear science), and techniques from machine learning have shown great potential to simplify the use of a fundamental, quantum-mechanical theory of fission. This project has two components. On the experimental side, we acquired and deployed at the HIGS facility a new dual Frisch-Grid ionization chamber to measure correlated fragment-mass, kinetic energy, and angular distributions of fission fragments from induced fission. This new device was used to perform measurements of charge, mass and total kinetic energy of fission fragments in the photofission of 238 U and eight gamma-ray beam energies between 6.2 and 13 MeV, which allowed extracting high-precision independent yields for this reaction. The device was also used to perform measurements of the same quantities in the neutron-induced fission of 234 U with monoenergetic beams of energy between 5 and 8 MeV. In parallel, we collaborated with a team at Commissariat à l’énergie atomique et aux énergies alternatives (CEA) to perform a series of measurements of fission yields in inverse kinematics for the two isotopes of 236 U and 240 Pu. The experiment took place at the Grand Accélérateur National d’Ions Lourds in France in June 2023. The deployment of the VAMOS spectrometer with a new array called PISTA allowed determining the excitation energy of the fissioning system within 1 Mega-electronvolts. The second component of the project involved using deep neural networks to build fast and reliable emulators of our current fission models. In an invited paper published in Frontier in Physics, we showed that autoencoders could successfully compress nuclear wavefunctions in nuclear density functional theory. We achieved a dimensionality reduction of the order of two orders of magnitude while keeping the error in the total energy to less than 0.01%. In a second paper submitted to Physical Review Letters in June 2023 with our collaborators at CEA, we showed that variational autoencoders can learn the collective degrees of freedom driving the fission process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DEVELOPMENT OF AN INTEGRATED SECURITY AND SAFETY MONITORING SYSTEM FOR SPENT NUCLEAR FUEL AND HIGH-LEVEL WASTE TRANSPORTATION

This paper provides an overview of the progress to date, and discussion of the path forward, related to designing, fabricating, and testing an integrated security and safety monitoring system (ISSMS) for railcars used to transport spent nuclear fuel (SNF) and high-level radioactive waste (HLW) in the United States. The system will comply with the US Department of Energy’s (DOE) Order 460.2B “Departmental Materials Transportation Management” and the Association of American Railroads’ (AAR) standard S-2043 “Performance Specification for Trains Used to Carry High-level Radioactive Material” [1] developed specifically for railcars used to transport high-level radioactive material (HLRM). DOE is in the process of developing and testing an ISSMS that will satisfy both DOE requirements and AAR standards. DOE has already developed railcar designs for transportation of HLRM. In 2024, DOE’s Atlas railcar project completed the design, fabrication and testing of three railcar types: transportation cask-carrying, buffer, and security escort, resulting in AAR conditional approval to operate on freight rail networks in North America. DOE decided to combine the required security and safety systems into one system, and this combined system is the subject of the current effort. DOE is developing and proposes to implement the ISSMS for these railcars as part of the build out of the railcar fleet. DOE began planning for development of the ISSMS in February 2020. The project is divided into seven phases starting with conceptual design and continuing through production design, as shown in Figure 1. An earlier version of the system was tested as part of the Atlas railcar consist demonstration test run in 2023. This paper describes the design features and system testing using the Atlas project railcars, and laboratory testing completed to date. The paper will also describe the activities planned to support the DOE project to ship the High Burn-Up Research Cask (HBRC) in 2027.

Schultze, Michael [ORNL] (ORCID:0000000283205671)↗

An approach for the measurement of the bulk temperature of single crystal diamond using an X-ray free electron laser

We present a method to determine the bulk temperature of a single crystal diamond sample at an X-Ray free electron laser using inelastic X-ray scattering. The experiment was performed at the high energy density instrument at the European XFEL GmbH, Germany. The technique, based on inelastic X-ray scattering and the principle of detailed balance, was demonstrated to give accurate temperature measurements, within 8% for both room temperature diamond and heated diamond to 500 K. Here, the temperature was increased in a controlled way using a resistive heater to test theoretical predictions of the scaling of the signal with temperature. The method was tested by validating the energy of the phonon modes with previous measurements made at room temperature using inelastic X-ray scattering and neutron scattering techniques. This technique could be used to determine the bulk temperature in transient systems with a temporal resolution of 50 fs and for which accurate measurements of thermodynamic properties are vital to build accurate equation of state and transport models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

PID-Regulated Heating System for PIP-II Reference Line

The Proton Improvement Plan 2 (PIP-II) centers on building a new superconducting linear particle accelerator (Linac) at Fermilab. At the heart of the accelerator is the reference line. It is a critical system that defines the ideal path for the beam as it passes through magnets, RF cavities, and other beamline elements. Temperature stability is crucial for the reliable operation of RF components, such as mixers and filters. Fluctuations affect key performance parameters like conversion loss, isolation, and linearity. To mitigate any drift caused by ambient temperature changes, a heating plate assembly is utilized to maintain key components at a controlled temperature of 40 C. Utilizing an actively regulated heating system, a metal-oxide-semiconductor field-effect transistor (MOSFET) based power control circuit which provides input to a controller; forming a closed-loop system that maintains the desired setpoints with high precision.

Mosher, Alexander [U. Illinois, Chicago]↗

Signal Temporal Logic Control for Residential HVAC Systems to Accommodate High Solar PV Penetration

This paper proposes a new signal temporal logic (STL) control for ON/OFF residential buildings' Heating Ventilation and Air Conditioning (HVAC) systems. STL is used to control indoor temperatures while consuming most of the generated solar photovoltaic (PV) power locally to minimize its impact on the grid and reduce the need for large energy storage devices. In contrast to most, if not all, control mechanisms such as the traditional model predictive control (MPC), STL control allows for including temporal constraints in the control formulation to further relax indoor temperatures' constraints and allow them to exceed the comfort band limits for a prespecified (short) period of time. This relaxation allows to consume an additional PV power by the HVAC systems, which prevents such an unwanted intermittent power from affecting the grid. We formulate the MPC-based STL control mechanism to implement the objective. Simulation results show that the PV tracking performance has been improved while employing the proposed STL controller.

Wu, Tumin↗

Streaming Compression of Scientific Data via Weak-SINDy

Here, in this paper, a streaming weak-SINDy algorithm is developed specifically for compressing streaming scientific data. The production of scientific data, either via simulation or experiments, is undergoing a stage of exponential growth, which makes data compression important and often necessary for storing and utilizing large scientific data sets. As opposed to classical “offline” compression algorithms that perform compression on a readily available data set, streaming compression algorithms compress data “online” while the data generated from simulation or experiments is still flowing through the system. This feature makes streaming compression algorithms well suited for scientific data compression, where storing the full data set offline is often infeasible. This work proposes a new streaming compression algorithm, streaming weak-SINDy, which takes advantage of the underlying data characteristics during compression. The streaming weak-SINDy algorithm constructs feature matrices and target vectors in the online stage via a streaming integration method in a memory efficient manner. The feature matrices and target vectors are then used in the offline stage to build a model through a regression process that aims to recover equations that govern the evolution of the data. For compressing high-dimensional streaming data, we adopt a streaming proper orthogonal decomposition (POD) process to reduce the data dimension and then use the streaming weak-SINDy algorithm to compress the temporal data of the POD expansion. We propose modifications to the streaming weak-SINDy algorithm to accommodate the dynamically updated POD basis. By combining the built model from the streaming weak-SINDy algorithm and a small amount of data samples, the full data flow could be reconstructed accurately at a low memory cost, as shown in the numerical tests.

97 MATHEMATICS AND COMPUTING↗

Science Use Case Design Patterns for Autonomous Experiments

Connecting scientific instruments and robot-controlled laboratories with computing and data resources at the edge, the Cloud or the high-performance computing (HPC) center enables autonomous experiments, self-driving laboratories, smart manufacturing, and artificial intelligence (AI)-driven design, discovery and evaluation. The Self-driven Experiments for Science / Interconnected Science Ecosystem (INTERSECT) Open Architecture enables science breakthroughs using intelligent networked systems, instruments and facilities with a federated hardware/software architecture for the laboratory of the future. It relies on a novel approach, consisting of (1) science use case design patterns, (2) a system of systems architecture, and (3) a microservice architecture. This paper introduces the science use case design patterns of the INTERSECT Architecture. It describes the overall background, the involved terminology and concepts, and the pattern format and classification. It further offers an overview of the 12 defined patterns and 4 examples of patterns of 2 different pattern classes. It also provides insight into building solutions from these patterns. The target audience are computer, computational, instrument and domain science experts working in the field of autonomous experiments.

Engelmann, Christian↗

An approach for the measurement of the bulk temperature of single crystal diamond using an X-ray Free Electron Laser

We present a method to determine the bulk temperature of a single crystal diamond sample at an X-Ray Free Electron Laser using inelastic X-ray scattering. The experiment was performed at the High Energy Density (HED) instrument at the European XFEL GmbH, Germany. The technique, based on inelastic X-ray scattering and the principle of detailed balance, was demonstrated to give accurate temperature measurements, within 8% for both room temperature diamond and heated diamond to 500 K. Here, the temperature was increased in a controlled way using a resistive heater to test theoretical predictions of the scaling of the signal with temperature. The method was tested by validating the energy of the phonon modes with previous measurements made at room temperature using inelastic X-ray scattering and neutron scattering techniques. This technique could be used to determine the bulk temperature in transient systems with a temporal resolution of 50 fs and for which accurate measurements of thermodynamic properties are vital to build accurate equation of state models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Seismic Isolation of Major Advanced Reactor Systems for Economic Improvement and Safety Assurance

Advanced reactor concepts currently under development in the United States [e.g., the High-Temperature Gas Reactor (HTGR) of X-Energy and the Molten Chloride Fast Reactor (MCFR) of TerraPower] are striving to improve the economics of nuclear power primarily by using passively and ‘walk-away’ safe technologies in the reactor. The recently published report, ‘Future of Nuclear Energy in a Carbon-Constrained World’ by the Massachusetts Institute of Technology Energy Institute (MIT EI) has shown that a significant contributor to the capital cost of NPPs is the ‘civil works’ i.e., the construction of the balance of plant (BoP: all SSCs except those involved in power generation, e.g., reactor vessel) such as the buildings, containment dome, foundation, etc., which amount to almost half of the overnight capital cost. The report suggests that using advanced construction technologies such as seismic isolation and high-performance concrete to significantly reduce the capital costs of advanced reactors. This report demonstrates the application of two cost-cutting solutions on advanced reactor designs that are currently under development. These solutions include, (1) seismic base isolation, and (2) risk- and cost-based seismic design optimization including seismic isolation of individual components.

42 ENGINEERING↗

Coupled Aerodynamic and Hydrodynamic Hybrid Simulation of Floating Offshore Wind Turbines

The development and innovation of floating offshore wind energy in the U.S. requires detailed high-fidelity observations and measurements of turbine and platform loading due to wind, waves, and currents. However, full-scale and quasi-full-scale experiments require significant financial and temporal investments for construction, experimental testing, and long-term field campaigns. To support the commercial advancement of the offshore wind energy industry, specialized wind tunnel and wave basin experimental facilities are critical to be able to test FOWT designs at small scale under controlled conditions prior to full-scale deployment. Oregon State University (OSU) is internationally known as a leader in water and energy research, development, and testing. The O.H. Hinsdale Wave Research Laboratory (HWRL) and the Wallace Energy Systems and Renewables Facility (WESRF) at OSU have extensive experience building, modeling, monitoring, controlling, and actuating scaled systems. Experiments on wave-structure interaction have been performed at the HWRL since its establishment in 1972. Studies have included the interaction of waves with coastal structures (breakwaters, seawalls, buildings, cylinders, bridges, fixed foundations of offshore wind turbines, etc.) and with floating structures (e.g., wave energy converters, maneuvering of vessels, etc.). Hinsdale is actively used by marine energy technology developers, both for private testing and OSU-collaborative research projects. However, despite the availability of several large-scale facilities for hydrodynamic testing (at OSU and elsewhere in the U.S.), existing experimental laboratories are generally limited in their ability to accurately generate combined wind and wave conditions. The simulation of both wind and waves in experimental testing is complicated due to a number of constraints, including: [i] incompatible similitude laws governing the wind and waves for scaled experiments, [ii] producing accurate wind over a large enough control volume via fans, and [iii] generating wind that reasonably represents the atmospheric boundary layer in existing wave basins/flumes. Hence, physical test data providing insight into the simultaneous wave- and wind-structure response of floating offshore wind components can be difficult to generate. Given the aforementioned challenges in classic hydrodynamic experiments, the motivation of this project is to establish a real-time hybrid simulation (RTHS) approach that can apply aero- and hydro-dynamic loading by augmenting wave-only experimental facilities with virtual aerodynamic forces through numerical models representing the remaining dynamic forces. RTHS is a physical-numerical approach that partitions a prototype system into physical and numerical sub-assemblies that interact with each other through actuators and sensors in real time. In coupling physical and numerical models, the hybrid simulation approach applied herein is ideal for problems with: (1) structures subjected to different scaling laws, such as floating offshore wind turbines subjected to combined aero/hydro-dynamic loading, (2) structures that are too large or complex to be tested entirely in a laboratory setting, such as deep-water mooring applications, and (3) component testing, where the behavior of a portion of the assembly is uncertain but still interacts with other portions of the structure, such as testing the fatigue life of turbine blades. Few U.S. experimental facilities are able to test simultaneous aero- and hydro-dynamic loading and none can accurately produce aero/hydro-dynamic response on scaled FOWT models due to conflicting similitude laws between the wind (commonly Reynolds) and the waves (commonly Froude). To aid in accelerating the development of the U.S. floating offshore industry, there is a significant need to develop a flexible, modular framework that can expand the capacities of existing wave-only laboratories. The project goal is to demonstrate a hydrodynamic real-time hybrid simulation (hydro-RTHS) framework that couples numerical wind and physical waves acting on a FOWT, thus representing simultaneous aero/hydro-dynamic loading. The FOWT is partitioned into a full-scale numerical sub-assembly associated with the aerodynamics and a model-scale physical sub-assembly associated with the hydrodynamics. The numerical-physical partition associated with hydro-RTHS mitigates scaling constraints by supplying different scaling laws to the physical and numerical sub-assemblies. Herein, length, force, and time are scaled and exchanged between the sub-assemblies using Froude scaling to represent the open-channel flow in the physical sub-assembly. Other similitude laws could also be utilized depending on the problem definition. It is envisioned that the ability to model FOWTs under waves and wind, with mitigation of similitude distortions, would result in reduced development costs (currently, FOWT concept development is performed with full-size pro- totypes at enormous expense and risk) and increase the reliability of the FOWT industry (since extreme wave and wind conditions and contingency events can be tested safely in a controlled environment).

16 TIDAL AND WAVE POWER↗

Modulating thermal load through lightweight residential building walls using thermal energy storage and controlled precooling strategy

Precooling is a recognized technique for reducing cooling energy in buildings during peak hours by shifting load to off-peak hours. This technique is particularly effective in buildings with high thermal mass, because of their large thermal energy storage capacity, and in commercial buildings due to their variable electricity pricing based on time-of-use rates. Precooling in residential buildings has been a matter of limited interest in the past because of their low thermal mass and typically uniform electricity pricing rate. While previous studies on precooling primarily focused on cost savings, an important aspect of precooling is the thermal load modulation, which could be very effective in managing peak demand in lightweight residential buildings integrated with thermal energy storage systems. In this study, we examine different precooling strategies to manage the heat gains in lightweight building walls integrated with phase-change materials. We create nine different precooling profiles by controlling the interior temperature, and then evaluate the influence of the precooling profiles on four key building energy performance parameters: total heat gain, peak heat gain, maximum heat gain during peak hours, and time at which peak occurs. To thoroughly understand the fundamental physics, we first consider hypothetical climates and obtain the optimal precooling strategy required to achieve maximum peak shedding and shifting while minimizing the total heat gains. We then extend the model to Baltimore, Maryland, and estimate the benefits of the optimized precooling strategy under real conditions. The optimal precooling strategy proposed in this study can shift the peak heat gain by up to 14 hours, thereby reducing the heat gain during peak period by up to 95%, at the expense of a 23% increase in the total heat gains.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DIRAC current, upcoming and planned capabilities and technologies

DIRAC is the interware for building and operating large scale distributed computing systems. It is adopted by multiple collaborations from various scientific domains for implementing their computing models. DIRAC provides a framework and a rich set of ready-to-use services for Workload, Data and Production Management tasks of small, medium and large scientific communities having different computing requirements. The base functionality can be easily extended by custom components supporting community specific workflows. DIRAC is at the same time an aging project, and a new DiracX project is taking shape for replacing DIRAC in the long term. This contribution will highlight DIRAC’s current, upcoming and planned capabilities and technologies, and how the transition to DiracX will take place. Examples include, but are not limited to, adoption of security tokens and interactions with Identity Provider services, integration of Clouds and High Performance Computers, interface with Rucio, improved monitoring and deployment procedures.

97 MATHEMATICS AND COMPUTING↗

Low Cost High-Performance HRE-Free 3-in-1 Electric Drive Unit

The project team completed work to expand upon American Axle & Manufacturing’s (AAM) baseline technology and develop a high-speed, AC induction electric drive unit (EDU) with total direct-oil-cooling and integrated power electronics. The project accelerated advancements in EDU technology by allowing AAM to build upon the progress made in developing the underlying baseline technologies. The following seven improvements to AAM’s baseline technology were implemented in this research and development program: 1) Increased speed (30k RPM) AC induction motor, 2) Silver-sintering of discrete silicon carbide (SiC) metal-oxide-semiconductor field-effect transistors (MOSFET) to heat sinks, 3) Electrically insulated rotor bars, 4) Optimized lamination steel, 5) EDU-integrated 650VDC inverter package, 6) Over-molded stator with molded liners, and 7) 650VDC power-dense stator design. The successful development of the technology resulted in a meaningful cost reduction for EDU systems in the market. Coupled with falling battery system costs, lower EDU costs will likely accelerate the market acceptance and related production scaling of battery electric vehicles. The objective of this project was to research, develop, and test a Heavy Rare Earth (HRE)-free 3-In-1 electric drive unit (EDU) that has class leading power density and cost. The key technologies to be developed were anticipated to meet or exceed the Department of Energy (DOE) targets of a cost ≤ $\$$7/kilowatt (kW), power density ≥ 12 kW/liter, and operating voltage ≥ 600 VDC.

33 ADVANCED PROPULSION SYSTEMS↗

A Numerical Study on the Energy Performance of a Novel Furnace With Acidic Gas Trap Absorbers

Natural gas furnaces are widely used in US residential and commercial building markets. An important issue for natural gas furnaces is serious corrosion and fouling problems caused by acidic gas, such as SOx. An advanced adsorption technology based on acidic gas trap (AGT) absorbers offers the possibility to remove SOx acidic gas from natural gas furnaces with high efficiency and low cost, thereby enabling the development of condensing furnaces without the use of expensive corrosion resistant materials in the heat exchanger. A three-dimensional (3D) computational fluid dynamics (CFD) model has been developed to evaluate the heat transfer performance of a furnace with AGT absorbers and to compare it with a baseline conventional furnace without the AGT. Moreover, an axisymmetric model has been built focusing on the absorbing process in the AGT. The baseline conventional furnace used for the study is a commercial condensing furnace (Rheem 92% AFUE 84,000 BTU Multi-Position Gas Furnace). This furnace was completely disassembled, and the dimensions of each part were carefully measured and used to build a detailed CFD model. A model representing the new furnace, incorporating the AGT absorbers, was developed by adding the AGT system to the conventional furnace model. For the CFD analysis, a mixture model was employed to characterize the heat and mass transfer during the condensing process in the furnace while considering three components—air, water vapor and liquid water. Condensation takes place in the condensing heat exchanger, where water vapor changes phase to liquid water, and the latent heat is thus used in the furnace for useful heating. The simulation results characterize the energy performance of both the conventional furnace and the novel furnace with AGT absorbers, as well as the reactive processing in the AGT. These results provide insightful guidance for the development of the AGT absorber-based furnace from the perspective of its energy performance and will be used to further optimize this novel furnace design.

Laclair, Tim↗

Optimizing Heat Recovery with Storage: Control Validation and Sensitivity Analysis of the Time-Independent Energy Recovery Plant Using Modelica

Heat recovery in large building central plants saves energy but traditionally requires simultaneous heating and cooling. The Time-Independent Energy Recovery (TIER) plant shifts this paradigm by integrating thermal energy storage (TES) to enable heat recovery regardless of concurrent demand, offering a highly efficient, space-saving solution to achieve California’s energy goals. However, its integration of heat recovery chillers, cooling-only chillers, cooling towers, and trim air-source heat pumps (ASHPs) creates growing control and sizing complexity. To overcome this, this study employs high-fidelity Modelica dynamic simulation to validate TIER control sequences and optimize equipment sizing. We translated the written Sequences of Operation into executable Control Description Language (CDL) to test logic against sub-hourly loads. This verification workflow successfully identified and resolved critical vulnerabilities, such as thermal storage freezing and equipment short-cycling, in a virtual environment prior to physical deployment. Then, the study analyzes TIER plant performance across three simulated building types in three locations, and a real building load profile, ensuring variety in heating and cooling loads, and simultaneity factors and explores sizing rules for the TES and ASHP capacity. The analysis shows that the TIER plant operates equipment efficiently leading to a plant SCOP of around 7.5 across all scenarios, higher than a traditional ASHP plant, and a viable pathway to de-risk complex system design and control through simulation to identify optimal designs that maximize energy efficiency, minimize operational costs, and ensure robust operation in varied environmental conditions, thereby facilitating the broader adoption of such a solution for large buildings.

Zanetti, Ettore↗

Diaspora: Resilience-Enabling Services for Real-Time Distributed Workflows

The need for real-time processing to enable automated decision making and experimental steering has driven a shift from high-performance computing workflows on a centralized system to a distributed approach that integrates remote data sources, edge devices, and diverse compute facilities. Under this paradigm, data can be processed close to the source where it is generated, thus reducing latency and bandwidth usage. System resilience is thus a key challenge, requiring distributed workflows to survive component failures and to meet stringent quality-of-service requirements, which results in the need to mitigate anomalies such as congestion and low availability of resources. To address these challenges, we propose Diaspora, a unified resilience framework that is inspired by event-driven communication patterns used in public clouds. Specifically, we propose an event fabric that extends across sites, facilities, and computations to provide timely, reliable, and accurate information about data, application, and resource status. On top of the event fabric, we build resilience-enabling services that combine QoS-aware data streaming, resilient data views, resilient compute and data resources, and anomaly detection and prediction, all of which collectively enhance workflow resilience for these scientific cases.

Rao, Nageswara↗

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗

Microstructure-Based Understanding of High-Temperature Deformation Behaviors in Laser Powder Bed Fusion (LPBF) 316H Stainless Steel

This report presents the results of high-temperature mechanical property testing and microstructural analysis of laser powder bed fusion (LPBF) 316H stainless steel (SS) conducted during Fiscal Year 2025 (FY25) under the U.S. Department of Energy, Office of Nuclear Energy’s Advanced Materials and Manufacturing Technologies (AMMT) program. The study builds upon prior work by expanding the mechanical property test matrix and advancing a microstructure-based mechanistic understanding of LPBF 316H SS performance, with a focus on the solution annealed (SA, 1100°C for 1 hour) materials. High-temperature tension, creep, fatigue, and creep-fatigue tests were performed. Thermal aging studies were conducted. Advanced characterization techniques, including scanning electron microscopy (SEM), scanning transmission electron microscopy (STEM), and high-energy synchrotron X-ray diffraction, were employed to investigate the microstructural evolution during thermal aging and mechanical testing. It was discovered that the as-built (AB) LPBF 316H SS exhibited precipitation kinetics during thermal aging that are 10–100 times faster than its wrought counterpart due to the presence of high densities of preferred nucleation sites, while the precipitation kinetics in SA LPBF 316H was under investigation. The accelerated precipitation of embrittling phases such as sigma phase in LPBF 316H SS compared to its wrought counterpart led to significant impacts on creep ductility. The influence of laser printing parameters and build orientations on fatigue and creep-fatigue performance was observed. In assessing the creep-fatigue performance, it was discovered that the SA LPBF 316H samples failed in less than 200 cycles under 595°C, 0.5% (strain amplitude) with a 60-minute hold time. This work establishes a mechanistic framework for predicting the long-term behavior of LPBF 316H SS, supporting its rapid qualification under the ASME BPVC. The findings contribute to the broader goal of enabling the deployment of advanced materials in next-generation nuclear energy systems. An outlook for FY26 work, including continued aging studies, mechanical testing, and microstructural characterization, is provided.

36 MATERIALS SCIENCE↗