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At least 163 records · Page 9

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DOE OSTI2025

Assessing the Performance of Exchange‐Correlation Density Functionals in Describing the Iron‐Catalyzed Ammonia Synthesis System

Density functional theory (DFT) has been widely employed for elucidating mechanistic aspects of heterogeneous catalysis. However, the accuracy of DFT calculations relies heavily on selecting an exchange-correlation (XC) functional that correctly describes the electronic structure of materials involved in the reactions. This study assesses the accuracy of several XC density functionals for modeling the iron-catalyzed ammonia synthesis system. In the assessment of functional accuracy, experimental references are compared to DFT-calculated values for the formation energy of gas-phase ammonia and nitrogen, bulk Fe/Fe-nitride (γ′-Fe 4 N) lattice constants and cohesive/formation energies, and nitrogen and ammonia binding energies on Fe(100), Fe(111), Fe(110), and γ′-Fe 4 N(111). It is observed that the experimental value for each of these descriptors is accurately modeled by at least one functional. RPBE alone provides reliable estimates for both the lattice constant and cohesive energy of Fe and γ′-Fe 4 N. Temperature-programmed desorption experiments led to estimates for N and NH 3 adsorption across several Fe-based facets that are best captured by RPBE. These results highlight the importance of choosing an appropriate XC functional that accurately describes experimental systems and offer insights into effectively modeling the interactions between nitrogen and ammonia on Fe-based surfaces.

adsorption↗

DOE OSTI2025

Scalable Implementation of Mean-Field and Correlation Methods Based on Lie-Algebraic Similarity Transformation of Spin Hamiltonians in the Jordan–Wigner Representation

Recent work has highlighted that the strong correlation inherent in spin Hamiltonians can be effectively reduced by mapping spins to Fermions via the Jordan−Wigner transformation (JW). The Hartree−Fock method is straightforward in the Fermionic domain and may provide a reasonable approximation to the ground state. Correlation with respect to the Fermionic mean field can be recovered based on Lie-algebraic similarity transformation (LAST) with two-body correlators. Specifically, a unitary LAST variant eliminates the dependence on site ordering, while a nonunitary LAST yields size-extensive correlation energies. Whereas the first recent demonstration of such methods was restricted to small spin systems, we present efficient implementations using analytical gradients for the optimization with respect to the mean-field reference and the LAST parameters, thereby enabling the treatment of larger clusters, including systems with local spins s > $\frac{1}{2}$.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

SPC-71260 Rev 0 MARVEL Heat Extraction Subsystem Secondary Coolant Equipment (SCE) Design/Build

A. The Microreactor Applications Research Validation and Evaluation (MARVEL) reactor will offer experimental capabilities that are not currently available at DOE’s national laboratories. Idaho National Laboratory (INL), operated for the U.S. Department of Energy (DOE) by Battelle Energy Alliance, LLC (BEA) (Contractor hereafter) is procuring services for the design, analysis, fabrication, testing and delivery of a Secondary Coolant Equipment system (SCE). This specification contains the requirements for design, analysis, fabrication, testing and delivery of the SCE as described herein. The MARVEL reactor is a microreactor which uses eutectic sodium-potassium alloy (NaK) as a primary coolant. The primary coolant is circulated through four primary loops by natural convection of the coolant. In each loop is a closed well which will accommodate an intermediate heat exchanger (IHX) for extracting heat from the loop. These wells will be referred to in this specification as the “IHX wells.” It is intended for the IHX containment to also be filled with NaK. The MARVEL design team has determined that a Heat Extraction System (HES) using pumped NaK will be used to extract heat from the IHXs and deliver it to a downstream system for power generation or alternate process heat users. This Heat Extraction System will enable MARVEL operations including the ability to test, demonstrate, and address issues related to installation, startup, and operations. In addition, it will allow down-stream utilization of process heat for various uses. The objective of this specification is to develop the final design for the HES Secondary Coolant Equipment system (SCE) that will be used as the core of the HES. This system provides control of the NaK circulation between the MARVEL reactor and the subsequent process heat utilization systems. It does not include design of the Intermediate Heat Exchangers and piping inside the T-REXc pit in which the reactor is located. B. The MARVEL microreactor will be installed in the Transient Reactor Test Facility (TREAT) building in the Transient Reactor Test (TREAT) Micro-Reactor Experiment Cell (T-REXc) C. An INL Subcontractor has developed a conceptual design for this system per SPC-71145, referred to in that specification as the Process Heat Extraction System. SPC-71260 is based on the pumped NaK loop concept developed under SPC-71145. D. The SCE system design and (as option scope) fabrication shall be provided by the awardee of the subcontract (Subcontractor hereafter) pertaining to this Specification. Prior to shipment, the SCE will be fabricated, assembled, and tested at the Subcontractor’s facility. After successful completion of acceptance testing, the SCE and associated equipment will be shipped to the Materials and Fuels Complex (MFC) at the INL (Contractor’s Facility hereafter) to be installed by others in TREAT/T-REXc.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

DOE OSTI2025

Low-cost buffer storage for solar industrial steam applications

Motivation and importance: Many industrial process heat consumers operate throughout the day, and deep decarbonization with solar energy requires thermal energy storage. Thermal energy storage provides an additional operational benefit of firm delivery of steam – essential to reducing the risk of costly production interruptions. The group of process heat consumers that use steam for biofuels production for the California transportation fuels market is incentivized through the Low Carbon Fuel Standard (LCFS) to reduce their carbon intensity through the use of solar steam. Examples include ethanol and dimethyl ether production. The production of these and other fuels involves distillation driven by steam reboilers with steam pressures in the range 100-280 psig. These pressures can be delivered from the type of thermal energy storage that has been the focus of this project – a steam accumulator Sunvapor, Inc. (SVI) calls a “Bullet Steam Accumulator” or “BSA TM ”. Our project adds to the understanding of the design and integration of steam accumulators charged by solar thermal energy in a biofuels production facility, and similar facilities that consume process steam. The fuel application requires a demanding level of Process Safety Management not found in other steam applications. The type of steam accumulator SVI engineered and built integrates steam generation and storage in one vessel to reduce cost. Achieving a first of a kind permit to operate such a first device has also added to the understanding of the industrial application of such systems. Goals: The overall goal of the project has been to demonstrate the advantages that a “Bullet Steam Accumulator” (BSA™) can provide to solar steam integration with a manufacturing process. The industrial host has already been convinced of the potential of the available solar steam to lower than carbon intensity score. They have been interviewed for a number of publications such as that tout the advantages SVI’s system brings to their operations. Accomplishments: At the end of 2023 Sunvapor placed in service the country’s first industrial solar boiler with thermal energy storage. At the same time, this placement in service represents the first pilot commercial system to decarbonize biofuels production through the use of solar thermal energy. While the full technical effectiveness will be shown as soon as the customer’s plant is able to consume the available steam, the economic feasibility was indicated early in the project when the combination of costs and steam pricing required to meet investor expectations was determined. The project represents a reference pilot from which a full-scale commercial system may be expanded. This pilot is a necessary first step in providing the full potential benefits to the public, including decarbonization of transportation fuels. The decarbonization of the separation steps in fuels production may be the most cost-effective and nearest term solar fuel. Co-benefits include a reduction of air pollutants such as NOx and particulate matter, and job creation for the construction, operation and maintenance of industrial solar facilities.

14 SOLAR ENERGY↗

DOE OSTI2024

Misalignment Tolerant Three-phase Wireless Fast Charging System for Electric Vehicles

This project proposes improving the technology level of the three-phase wireless charging technology developed at Oak Ridge National Laboratory (ORNL). Successful commercialization of wireless charging systems require that they meet strict safety standards for electromagnetic field emissions and interoperability with other wireless charging technology. ORNL has previously demonstrated a 50kW three-phase wireless power transfer system with 95% efficiency. This prototype system weighed less than 50% of similar high-power wireless charging system while simultaneously exhibiting better safety characteristics. Due to better material utilization, the reduction in mass is expected to translate into similar cost reduction for the magnetic coupler. Additionally, the smaller footprint of the system can ease vehicle integration difficulties that would be encountered using other technology. Furthermore, the three-phase design can be made to operate with existing single-phase coupler design more easily and without intentional physical misalignment which would otherwise pose safety issues.This project developed ORNL’s WPT technology to satisfy the specifications and requirements for electric vehicle (EV) charging. The result of the project will be a prototype and reference design for a high-power wireless charging system—including magnetics, power electronics, and controls—serving as a baseline for product development.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2026

Higher-order Zeno sequences

The quantum Zeno effect typically refers to freezing the dynamics of a quantum system through frequent observations. In general, quantum Zeno dynamics is obtained with an error of order 𝒪⁢(1/𝑁), where 𝑁 is the number of projective measurements performed within a fixed evolution time. In this work, we develop higher-order Zeno sequences that achieve faster convergence to Zeno dynamics, yielding an improved error scaling of 𝒪⁢(1/𝑁 2⁢𝑘 ), where 𝑘 describes the order of the Zeno sequence. This is achieved by relating higher-order Zeno sequences to higher-order Trotter formulas that achieve similar convergence behavior. We leverage this relation to develop higher-order Zeno sequences for different manifestations of the quantum Zeno effect, including frequent projective measurements and unitary kicks. We go on to discuss achieving quantum Zeno dynamics through periodic control fields of high frequency. We explicitly develop control fields that yield a second-order type improvement in the Zeno error scaling and present shorter Zeno sequences. Finally, we discuss the connection to randomized and Uhrig dynamical decoupling to develop more efficient implementations in the weak-coupling regime.

Quantum Zeno dynamics↗

DOE OSTI2024

Misalignment Tolerant Three-phase Wireless Fast Charging System for Electric Vehicles

This project proposes improving the technology level of the three-phase wireless charging technology developed at Oak Ridge National Laboratory (ORNL). Successful commercialization of wireless charging systems require that they meet strict safety standards for electromagnetic field emissions and interoperability with other wireless charging technology. ORNL has previously demonstrated a 50kW three-phase wireless power transfer system with 95% efficiency. This prototype system weighed less than 50% of similar high-power wireless charging system while simultaneously exhibiting better safety characteristics. Due to better material utilization, the reduction in mass is expected to translate into similar cost reduction for the magnetic coupler. Additionally, the smaller footprint of the system can ease vehicle integration difficulties that would be encountered using other technology. Furthermore, the three-phase design can be made to operate with existing single-phase coupler design more easily and without intentional physical misalignment which would otherwise pose safety issues. This project developed ORNL’s WPT technology to satisfy the specifications and requirements for electric vehicle (EV) charging. The result of the project will be a prototype and reference design for a high-power wireless charging system—including magnetics, power electronics, and controls—serving as a baseline for product development.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Evaluating Thermostats’ Deadbands Using HVAC Hardware-In-the-Loop Experiment for Advanced Control Strategies

Thermostats play a crucial role in energy consumption, user control, and occupant comfort by serving as the interface between the heating, ventilation, and air conditioning (HVAC) system and the building's occupants. The deadband, also referred to as temperature differential, is defined as the temperature difference between the desired setpoint and upper threshold or lower threshold for the HVAC equipment to turn on or off. It is a key factor influencing energy efficiency and user satisfaction. This paper presents a comparative analysis of the deadbands of five different thermostats, tested with a residential heat pump, aiming to identify variations in their deadband settings and implications for energy usage and management. The experimental study was conducted using a HVAC hardware-in-the-loop (HIL) system that allows thermostats to be connected with physical HVAC equipment, driven by conditions in a simulated residential building. The study explores the trade-offs between energy efficiency and occupant comfort and highlights how different thermostats cycle differently based on their deadband settings. The findings offer valuable insights into how thermostat deadband affects comfort and energy use, as well as the cycling frequency of a heat pump.

Ramaraj, Sugirdhalakshmi [National Renewable Energ↗

DOE OSTI2024

Fundamentals on dependence of volume on pressure and temperature

The common wisdom that volume decreases with pressure and increases with temperature is analyzed in terms of Hillert nonequilibrium thermodynamics in the present work. It is shown that the derivative of volume to pressure in a stable system is always negative, i.e., volume decreases with the increase of pressure, when all other natural variables of the system are kept constant. This originates from the stability requirement that the conjugate variables, such as volume and negative pressure, must change in the same direction in a stable system. Consequently, since volume and temperature are not conjugate variables, they do not have to change in the same direction and thus do change in opposite directions in both natural and man-made systems. It is shown that the decrease of volume with the increase of temperature, commonly referred as negative thermal expansion (NTE) in the literature, originates from the statistical competitions of configurations in the system when the volumes of metastable configurations are smaller than that of the ground-state configuration. As a result, it is demonstrated that the zentropy theory can concisely explain and accurately predict NTE based on the density functional theory without fitting parameters.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Description of the Gas Sampling and Circulation System for the LYNM PE1-A Experiment

A series of multiphysics experiments, referred to as Physics Experiment 1 (PE1) is underway at the U.S. Nevada National Security Site. The PE1 series includes detonations of three underground chemical explosions. As the name implies, there are a number of experiments investigating the signals generated by the explosion. The experiment series objectives are outlined in a report from Lawrence Livermore National Laboratory.1 One of the experiments is a gas migration experiment. Gas tracers were imbedded in the explosives and gas sampling boreholes were installed in the formation in the test bed. Connected to the monitoring points is a circulation system that moves gas to a central measurement location. This report does not describe the gas analysis or collection systems, but rather the circulation system that provides the gas for measurement. Here, we have combined four project documents into a single report that describes the design, build, installation, testing, and operation of the gas sampling network.

42 ENGINEERING↗

DOE OSTI2025

Accelerated Irradiation Testing and Post-Irradiation Characterization: U.S.-Based Capabilities for Advanced Nuclear Systems and Radioisotope Production

Irradiation experiments and post-irradiation examinations, together referred to as irradiation testing (IRT), are prerequisites for nuclear fuel and material qualification for the deployment of new and advanced reactors, as well as radioisotope production, thereby ensuring regulatory compliance. Qualified research and test reactors (RTRs) and testing facilities are essential to enable IRT to verify performance and safety under prototypical reactor conditions. In the past, qualification of new fuels or structural materials required about 20 years. Synergist strategies, advanced tools, and qualified methods are needed to greatly reduce this timeframe of IRT and radioisotope production. This study, termed accelerated-IRT, focuses on identifying gaps and leveraging U.S.-based RTRs and material testing capabilities, leveraging the preliminary evaluation and qualification of selected RTRs to provide a generic as well as specific-case solution paths forward, ensuring adherence to stringent regulatory standards. Furthermore, IRT and radioisotope production utilizing qualified RTRs necessarily includes modeling and simulation to support the design (i.e. neutronics, thermal, and structural aspects) and manufacturing of irradiation test specimens, vehicles, capsules, apparatuses, and flow loops. In addition, IRT can be improved by applying advanced manufacturing techniques and in-pile sensors and instrumentation, as discussed in this study.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Accelerating data acquisition with FPGA-based edge machine learning: a case study with LCLS-II

New scientific experiments and instruments generate vast amounts of data that need to be transferred for storage or further processing, often overwhelming traditional systems. Edge machine learning (EdgeML) addresses this challenge by integrating machine learning (ML) algorithms with edge computing, enabling real-time data processing directly at the point of data generation. EdgeML is particularly beneficial for environments where immediate decisions are required, or where bandwidth and storage are limited. In this paper, we demonstrate a high-speed configurable ML model in a fully customizable EdgeML system using a field programmable gate array (FPGA). Our demonstration focuses on an angular array of electron spectrometers, referred to as the ‘CookieBox,’ developed for the Linac Coherent Light Source II project. The EdgeML system captures 51.2 Gbps from a 6.4 GS s −1 analog to digital converter and is designed to integrate data pre-processing and ML inside an FPGA. Our implementation achieves an inference latency of 0.2 µs for the ML model, and a total latency of 0.4 µs for the complete EdgeML system, which includes pre-processing, data transmission, digitization, and ML inference. The modular design of the system allows it to be adapted for other instrumentation applications requiring low-latency data processing.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions

Multitime quantum correlation functions are central objects in physical science, offering a direct link between the experimental observables and the dynamics of an underlying model. While experiments such as 2D spectroscopy and quantum control can now measure such quantities, the accurate simulation of such responses remains computationally expensive and sometimes impossible, depending on the system’s complexity. A natural tool to employ is the generalized quantum master equation (GQME), which can offer computational savings by extending reference dynamics at a comparatively trivial cost. However, dynamical methods that can tackle chemical systems with atomistic resolution, such as those in the semiclassical hierarchy, often suffer from poor accuracy, limiting the credence one might lend to their results. By combining work on the accuracy-boosting formulation of semiclassical memory kernels with recent work on the multitime GQME, here we show for the first time that one can exploit a multitime semiclassical GQME to dramatically improve both the accuracy of coarse mean-field Ehrenfest dynamics and obtain orders of magnitude efficiency gains.

Chemistry↗

DOE OSTI2025

A novel ignition model for low velocity impact of heterogeneous explosives based on interacting hot spots

While numerous studies have focused on the ignition of explosives occurring in high velocity impact and the associated shock-to-detonation transition, there has been growing interest in developing computational models focused on low-velocity impact regimes. A predictive low-velocity impact ignition model will be important for analyzing high explosive safety and potential accident scenarios. This work introduces a novel ignition model based on the concept of thermally interacting hot spots to simulate low velocity impacted heterogeneous explosives where observed ignition times are on the order of milliseconds. The model asserts that relevant hot spots are micron-sized, the typical separation between neighboring hot spots is on the order of a hundred microns, and that neighbors interact thermally through heat conduction across the interstitial region between them. To achieve tractable numerical solutions, hot spots are assumed to form a periodic array as opposed to the highly irregular positioning in an actual explosive. This idealization allows a single two hotspot system to characterize the ignition process. Consequently, the model is referred to as the two hot spot Frank-Kamenetskii ignition model. In the present study, hot spots are modeled as constant heat sources terms, but this can be extended to include grain-scale phenomena like frictional heating of micron-sized growing cracks that are confined under high pressure. Because the micron-sized features are below the scale that can be efficiently resolved at a systems level, an efficient subscale scheme based on the Method of Weighted Residuals (MWR) is used to efficiently solve the equations. In conclusion, we carry out numerical examples and analytic predictions illustrating the accuracy and the functioning of the model.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

E3SM‐Arctic: Regionally Refined Coupled Model for Advanced Understanding of Arctic Systems Interactions

Earth system models are essential tools for climate projections, but coarse resolutions limit regional accuracy, especially in the Arctic. Regionally refined meshes (RRMs) enhance resolution in key areas while maintaining computational efficiency. This paper provides an overview of the United States (U.S.) Department of Energy's (DOE's) Energy Exascale Earth System Model version 2.1 with an Arctic RRM, hereafter referred to as E3SMv2.1-Arctic, for the atmosphere (25 km), land (25 km), and ocean/ice (10 km) components. We evaluate the atmospheric component and its interactions with land, ocean, and cryosphere by comparing the RRM (E3SM2.1-Arctic) historical simulations (1950–2014) with the uniform low-resolution (LR) counterpart, reanalysis products, and observational data sets. The RRM generally reduces biases in the LR model, improving simulations of Arctic large-scale mean fields, such as precipitation, atmospheric circulation, clouds, atmospheric river frequency, and sea ice thickness. However, it introduces a seasonally dependent surface air temperature bias, reducing the LR cold bias in summer but enhancing the LR warm bias in winter, which contributes to the underestimated winter sea ice area and volume. Radiative feedback analysis shows similar climate feedback strengths in both model configurations, with the RRM exhibiting a more positive surface albedo feedback and contributing to a stronger surface warming than LR. These findings underscore the importance of high-resolution modeling for advancing our understanding of Arctic climate changes and their broader global impacts, although some persistent biases appear to be independent of model resolution at 10–100 km scales.

Energy Exascale Earth System Model (E3SM)↗

DOE OSTI2024

Internship Work Report

I worked on two projects during my summer internship at Sandia. My official title was “Intern - Mission Tech Electrical Eng./Computer Eng.- R&D Undergraduate Summer.” I worked at the central location, which is Albuquerque, New Mexico. The department you are placed in at Sandia doesn’t always correspond to the people you will be working with. For example, I only directly worked with one person from my department this summer. On one of my projects, I worked with a diverse team of engineers from many different departments. On my other project, I mainly worked with two departments, as the project had two distinct parts. As mentioned earlier, I worked on two projects during my summer at Sandia. The first project focused on a lightweight embedded controller in an advanced FPGA System-on-Chip for radar signal processing applications. The term “controller” refers to a hardware device that directs the flow of data between two entities. An FPGA is a reprogrammable integrated circuit (as opposed to an integrated circuit with one purpose). An FPGA was used on this project so in order to protype various ideas for our System-on-Chip. My role on the project was to implement designs on the fabric of the FPGA and design a state machine (written in C) for the processor. My second project was also heavily involved with embedded systems but had a different application. It focused on using a Newton-Raphson control algorithm to stabilize an inverted pendulum using a novel microcontroller. The pendulum dynamics were derived, and it was successfully simulated in MATLAB. I worked on integrating the microcontroller with the inverted pendulum machinery, and converting the Newton-Raphson control algorithm from MATLAB into C. The inverted pendulum was successfully stabilized using a simple PID controller and industry-standard microcontroller. The project is still ongoing, and the team is gearing up for more tests using the novel Newton-Raphson control algorithm and novel microcontroller

42 ENGINEERING↗

DOE OSTI2025

Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation

In the field of computational chemistry, predicting bond dissociation energies (BDEs) presents well-known challenges, particularly due to the multireference character of reactive systems. Many chemical reactions involve configurations where single-reference methods fall short, as the electronic structure can significantly change during bond breaking. As generating training data for partially broken bonds is a challenging task, even state-of-the-art reactive machine learning interatomic potentials (MLIPs) often fail to predict reliable BDEs and smooth dissociation curves. By contrast, simple and inexpensive physics-based models, such as the well-established Morse potential, do not suffer from any such limitations. This work leverages the Morse potential to improve reactive MLIPs by augmenting the training data set with inexpensive Morse data along the dissociation pathways. Further, this physics-constrained data augmentation (PCDA) approach results in MLIPs with smooth bond dissociation curves as well as near coupled-cluster level BDEs, all without requiring any expensive multireference quantum mechanical calculations. A case study for methane combustion demonstrates how the PCDA approach can improve an existing reactive MLIP, namely, ANI-1xnr. In conclusion, not only are the BDEs and bond dissociation curves for all radicals and molecules significantly improved compared to ANI-1xnr but the PCDA-trained MLIP retains the reliability of ANI-1xnr when performing reactive molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Energy-relaxation pathways in finite-sized artificial square-ice structures

The energy-relaxation pathway in artificial spin ice structures refers to the series of individual moment reorientations the system undergoes as it relaxes from an initial state to a final low-energy state. The probability of the artificial spin ice structure reaching a ground state depends on the energy of the intermediate states as approximated by an Arrhenius-type relation. In this work, we report that by modifying the geometry of artificial square-ice structures, we can influence the probability of observing the ground state in different configurations. Furthermore, our findings are supported by dipolar energy calculations for various energy-relaxation pathways and the corresponding experimental data obtained by magnetic force microscopy.

Analog computation↗