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DOE OSTI2021

Comparing galaxy formation in the L-GALAXIES semi-analytical model and the IllustrisTNG simulations

ABSTRACT We perform a comparison, object by object and statistically, between the Munich semi-analytical model, L-GALAXIES, and the IllustrisTNG hydrodynamical simulations. By running L-GALAXIES on the IllustrisTNG dark matter-only merger trees, we identify the same galaxies in the two models. This allows us to compare the stellar mass, star formation rate, and gas content of galaxies, as well as the baryonic content of subhaloes and haloes in the two models. We find that both the stellar mass functions and the stellar masses of individual galaxies agree to better than ${\sim} 0.2\,$dex. On the other hand, specific star formation rates and gas contents can differ more substantially. At z = 0, the transition between low-mass star-forming galaxies and high-mass quenched galaxies occurs at a stellar mass scale ${\sim} 0.5\,$dex lower in IllustrisTNG than that in L-GALAXIES. IllustrisTNG also produces substantially more quenched galaxies at higher redshifts. Both models predict a halo baryon fraction close to the cosmic value for clusters, but IllustrisTNG predicts lower baryon fractions in group environments. These differences are primarily due to differences in modelling feedback from stars and supermassive black holes. The gas content and star formation rates of galaxies in and around clusters and groups differ substantially, with IllustrisTNG satellites less star forming and less gas rich. We show that environmental processes such as ram-pressure stripping are stronger and operate to larger distances and for a broader host mass range in IllustrisTNG. We suggest that the treatment of galaxy evolution in the semi-analytic model needs to be improved by prescriptions that capture local environmental effects more accurately.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Thermal and electric field driven rf breakdown precursor formation on metal surfaces

The phenomenon of electric breakdown poses serious challenges to the design of devices that operate in high electric field environments. Experimental evidence points toward breakdown events that are accompanied by elevated temperatures and dark current spikes, which is attributed to high-asperity nanostructure formation that enhances the local electric field and triggers a runaway process. However, the exact mechanistic origin of such nanostructures under typical macroscopic operational conditions of electric field and magnetic-field-mediated heating remains poorly understood. In this work, we simulate the evolution of a copper surface under the combined action of the electric fields and elevated temperatures. Using a mesoscale curvature-driven surface evolution model, we show how a copper surface can undergo a type of dynamical instability that naturally leads to the formation of sharp asperities in realistic experimental conditions. Exploring the combined effect of fields and temperature rise, we identify the critical regimes that allow for the formation of breakdown precursors. The results show that thermoelastic stresses, while not essential, can significantly lower the critical electric field required for runaway surface instability, which is consistent with experimental observations that thermal effects can increase breakdown rates. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Strong Zero Modes in Integrable Quantum Circuits

It is a classic result that certain interacting integrable spin chains host robust edge modes known as strong zero modes (SZMs). In this Letter, we extend this result to the Floquet setting of local quantum circuits, focusing on a prototypical model providing an integrable Trotterization for the evolution of the XXZ Heisenberg spin chain. By exploiting the algebraic structures of integrability, we show that an exact SZM operator can be constructed for these integrable quantum circuits in certain regions of parameter space. Our construction, which recovers a well-known result by Paul Fendley in the continuous-time limit, relies on a set of commuting transfer matrices known from integrability, and allows us to easily prove important properties of the SZM, including normalizabilty. Our approach is different from previous methods and could be of independent interest even in the Hamiltonian setting. Furthermore, our predictions, which are corroborated by numerical simulations of infinite-temperature autocorrelation functions, are potentially interesting for implementations of the XXZ quantum circuit on available quantum platforms.

1-dimensional spin chains↗

DOE OSTI2020

An algal enzyme required for biosynthesis of the most abundant marine carotenoids

Fucoxanthin and its derivatives are the main light-harvesting pigments in the photosynthetic apparatus of many chromalveolate algae and represent the most abundant carotenoids in the world’s oceans, thus being major facilitators of marine primary production. A central step in fucoxanthin biosynthesis that has been elusive so far is the conversion of violaxanthin to neoxanthin. Here, we show that in chromalveolates, this reaction is catalyzed by violaxanthin de-epoxidase–like (VDL) proteins and that VDL is also involved in the formation of other light-harvesting carotenoids such as peridinin or vaucheriaxanthin. VDL is closely related to the photoprotective enzyme violaxanthin de-epoxidase that operates in plants and most algae, revealing that in major phyla of marine algae, an ancient gene duplication triggered the evolution of carotenoid functions beyond photoprotection toward light harvesting.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Irradiation Programs and Test Plans to Assess High-Fluence Irradiation Assisted Stress Corrosion Cracking Susceptibility.

. Irradiation assisted stress corrosion cracking (IASCC) is a known issue in current reactors. In a 60 year lifetime, reactor core internals may experience fluence levels up to 15 dpa for boiling water reactors (BWR) and 100+ dpa for pressurized water reactors (PWR). To support a safe operation of our fleet of reactors and maintain their economic viability it is important to be able to predict any evolution of material behaviors as reactors age and therefore fluence accumulated by reactor core component increases. For PWR reactors, the difficulty to predict high fluence behavior comes from the fact that there is not a consensus of the mechanism of IASCC and that little data is available. It is however possible to use the current state of knowledge on the evolution of irradiated microstructure and on the processes that influences IASCC to emit hypotheses. This report identifies several potential changes in microstructure and proposes to identify their potential impact of IASCC. The susceptibility of a component to high fluence IASCC is considered to not only depends on the intrinsic IASCC susceptibility of the component due to radiation effects on the material but to also be related to the evolution of the loading history of the material and interaction with the environment as total fluence increases. Single variation type experiments are proposed to be performed with materials that are representative of PWR condition and with materials irradiated in other conditions. To address the lack of IASCC propagation and initiation data generated with material irradiated in PWR condition, it is proposed to investigate the effect of spectrum and flux rate on the evolution of microstructure. A long term irradiation, aimed to generate a well-controlled irradiation history on a set on selected materials is also proposed for consideration. For BWR, the study of available data permitted to identify an area of concern for long term performance of component. The efficiency of hydrogen water chemistry mitigation technology may decrease as fluence increases for high-stress intensity factors. This report describes a program plan to determine the efficiency of hydrogen water chemistry as a function of the stress intensity factor applied and fluence. The use of existing, available, materials and the generation of additional materials via irradiation in a research reactor are considered.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Regulators’ Financial Toolbox: Leveraging Software as a Service, Cloud Computing, and Artificial Intelligence in Electric Utilities

The rapid evolution of Software as a Service (SaaS), cloud computing, and artificial intelligence (AI) is transforming the electric utility industry, reshaping operations, customer engagement, and financial models. This webinar introduced how utilities can deploy advanced software solutions and AI-driven analytics to improve grid efficiency, optimize asset management, and accurately forecast demand.

Bartlett, Phillip↗

DOE OSTI2024

Evolutionary Game Dynamics between Distributed Energy Resources and Microgrid Operator: Balancing Act for Power Factor Improvement

This article investigates the intricate dynamics between Distributed Energy Resources (DERs) and the Microgrid Operator (MGO) within a microgrid interconnected with the main grid. Employing an evolutionary game framework, the study scrutinizes the strategic evolution of DERs’ decision-making processes in their interactions with the MGO. Modeled as an evolutionary game, these interactions encapsulate the strategies adopted by DERs, resulting in stable equilibrium strategies over time. Motivated by direct benefits linked to increased active power production, DERs strive to sell all available power, while the MGO focuses on optimizing the microgrid’s overall performance. The study assesses the microgrid’s performance in terms of its power factor, emphasizing the strategic balance DERs must achieve in their active power generation to avoid penalization. This penalization results in decreased individual utility for DERs due to the overall power factor decrease resulting from their prioritization of active power generation. Additionally, the diminished overall power factor implies a decrease in MGO utility. The individual utility of each DER is further influenced by the strategies adopted by other DERs, impacting the penalization factor. Leveraging a modified IEEE 13-node distribution microgrid consisting of three DERs, the study presents case studies encompassing both cooperative and non-cooperative evolutionary game scenarios. These case studies illuminate the intricacies of interactions and the resulting equilibrium outcomes.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2017

Low-Cost Control System Built Upon Consumer-Based Electronics For Supervisory Control Of A Gas-Operated Heat Pump

A preliminary evaluation of the performance of a consumer-based control system was conducted by the Oak Ridge National Laboratory (ORNL) and Southwest Gas as part of a cooperative research and development agreement (CRADA) authorized by the Department of Energy (DOE) (Mahderekal et al. (2013). The goal of the research was to evaluate the low-cost approach as a solution for implementing a supervisory control system for a residential gas-operated heat pump. The design incorporated two consumer-based micro-controllers; the Arduino Mega-2650 and the BeagleBone (white). Ten five-ton heat pump systems were designed, fabricated, and operationally tested in the Las Vega NV region. A robust data set was produced that allowed detailed assessment of the reliability and the operational perfromance of the newly developed control system. Experiences gained from the test provided important points of improvement for subsequent evolution of the heat pump technology.

Wetherington Jr, G↗

DOE OSTI2015

Approaches to consider covers and liners in a low-level waste disposal facility performance assessment - 15300

On-site disposal cells are in use and being considered at several US DOE sites as the final disposition for large amounts of waste associated with cleanup of contaminated areas and facilities. These disposal cells are typically regulated by States and/or the USEPA in addition to having to comply with requirements in DOE Order 435.1, Radioactive Waste Management. The US DOE-EM Office of Site Restoration formed a working group to foster improved communication and sharing of information for personnel associated with these Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) disposal cells and work towards more consistent assumptions, as appropriate, for technical and policy considerations related to performance and risk assessments in support of a Record of Decision and Disposal Authorization Statement. One task completed by the working group addressed approaches for considering the performance of covers and liners/leachate collections systems in the context of a performance assessment (PA). A document has been prepared which provides recommendations for a general approach to address covers and liners/leachate collection systems in a PA and how to integrate assessments with defense-in-depth considerations such as design, operations and waste acceptance criteria to address uncertainties. Specific information and references are provided for details needed to address the evolution of individual components of cover and liner/leachate collection systems. This information is then synthesized into recommendations for best practices for cover and liner system design and examples of approaches to address the performance of covers and liners as part of a performance assessment of the disposal system. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

ADAPT

The purpose of the ADAPT code is to generate Dynamic Event Trees (DET) using a user specified set of simulators. ADAPT can utilize any simulation tool which meets a minimal set of requirements. ADAPT is based on the concept of DET which uses explicit modeling of the deterministic dynamic processes that take place during a nuclear reactor plant system (or other complex system) evolution along with stochastic modeling. When DET are used to model various aspects of Probabilistic Risk Assessment (PRA), all accident progression scenarios starting from an initiating event are considered simultaneously. The DET branching occurs at user specified times and/or when an action is required by the system and/or the operator. These outcomes then decide how the dynamic system variables will evolve in time for each DET branch. Since two different outcomes at a DET branching may lead to completely different paths for system evolution, the next branching for these paths may occur not only at separate times, but can be based on different branching criteria. The computational infrastructure allows for flexibility in ADAPT to link with different system simulation codes, parallel processing of the scenarios under consideration, on-line scenario management (initiation as well as termination), analysis of results, and user friendly graphical capabilities. The ADAPT system is designed for a distributed computing environment; the scheduler can track multiple concurrent branches simultaneously. The scheduler is modularized so that the DET branching strategy can be modified (e.g. biasing towards the worst-case scenario/event). Independent database systems store data from the simulation tasks and the DET structure so that the event tree can be constructed and analyzed later. ADAPT is provided with a user-friendly client which can easily sort through and display the results of an experiment, precluding the need for the user to manually inspect individual simulator runs.

Reynolds, John↗

DOE OSTI2018

An instrument for in situ time-resolved X-ray imaging and diffraction of laser powder bed fusion additive manufacturing processes

In situ X-ray-based measurements of the laser powder bed fusion (LPBF) additive manufacturing process produce unique data for model validation and improved process understanding. Synchrotron X-ray imaging and diffraction provide high resolution, bulk sensitive information with sufficient sampling rates to probe melt pool dynamics as well as phase and microstructure evolution. Here, we describe a laboratory-scale LPBF test bed designed to accommodate diffraction and imaging experiments at a synchrotron X-ray source during LPBF operation. We also present experimental results using Ti-6Al-4V, a widely used aerospace alloy, as a model system. Both imaging and diffraction experiments were carried out at the Stanford Synchrotron Radiation Lightsource. Melt pool dynamics were imaged at frame rates up to 4 kHz with a ~1.1 μm effective pixel size and revealed the formation of keyhole pores along the melt track due to vapor recoil forces. Diffraction experiments at sampling rates of 1 kHz captured phase evolution and lattice contraction during the rapid cooling present in LPBF within a ~50 × 100 μm area. In conclusion, we also discuss the utility of these measurements for model validation and process improvement.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Verification of an improved equation-free projective integration method for neoclassical plasma-profile evolution in tokamak geometry

A brute-force, long-time gyrokinetic simulation of plasma profile evolution in magnetic fusion devices is not desirable due to large computational resource requirements and a possible accumulation of numerical error. The equation-free projective integration method of Keverekidis et al. [Commun. Math. Sci. 1(4), 715–762 (2003)] is one of the outstanding candidates in projecting micro-scale simulations to a longer timescale. However, its application to tokamak plasma has not been fruitful due to the appearance of spurious transient oscillations in the lifting process, which are present when the kinetic simulations are initialized with a simplified model distribution function and which make the kinetic simulations to deviate from the desired paths. In this work, a kinetically informed lifting algorithm is added to the equation-free projective integration method, which is then verified in the electrostatic gyrokinetic particle-in-cell code XGCa [R. Hager and C. S. Chang, Phys. Plasmas 23, 042503 (2016)] for a neoclassical ion heat transport problem with adiabatic electrons. This new lifting operator is demonstrated to control spurious transients, enabling an over four-times reduction in the overall computing time in the time-evolution of the ion temperature profile in an axisymmetric toroidal plasma. Further reduction in the computing time is found to be limited due to the stability properties of the linear least squares projective integrator.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

On stability criteria for kinetic magnetohydrodynamics

The existence of a potential energy functional in the zero-Larmor-radius collisionless plasma theory of Kruskal & Oberman (Phys. Fluids, vol. 1, 1958 p. 275), Rosenbluth & Rostoker (Phys. Fluids, vol. 2, 1959, p. 23) allows us to derive easily sufficient conditions for linear stability. However, this kinetic magnetohydrodynamics (KMHD) theory does not have a self-adjointness property, making it difficult to derive necessary conditions. In particular, the standard methods to prove that an instability follows if some trial perturbation makes the incremental potential energy negative, which rely on the self-adjointness of the force operator or on the existence of a complete basis of normal modes, are not applicable to KMHD. This paper investigates KMHD linear stability criteria based on the time evolution of initial-value solutions, without recourse to the classic bounds or comparison theorems of Kruskal–Oberman and Rosenbluth–Rostoker for the KMHD potential energy. The adopted approach does not solve the kinetic equations by integration along characteristics and does not require that the particle orbits be periodic or nearly periodic. Most importantly, the investigation of a necessary condition for stability does not require the self-adjointness of the force operator or the existence of a complete basis of normal modes. Thus, it is thereby shown that stability in isothermal ideal-MHD is a sufficient condition for stability in KMHD and that, with a proviso on the long-time behaviour of oscillations about stable equilibria, stability in the double-adiabatic fluid theory, including the variation of the parallel fluid displacement, would be a necessary condition for stability in KMHD.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Impacts of A‐Site Composition on the Cation Dissolution‐Mediated Surface Restructuring of Layered Nickelate Oxide Electrocatalysts During Alkaline Oxygen Evolution Reaction

The oxygen evolution reaction (OER) is a key anodic counter‐reaction for electrochemical production of fuels and chemicals. It is hindered by sluggish four‐electron transfer kinetics requiring highly oxidative operating potentials to achieve commercially relevant rates. NiFeO x H y electrocatalysts are among the most promising for OER in alkaline electrolytes. The Ni(OH) 2 /NiOOH redox couple has been reported as the active phase in Ni‐based electrocatalysts; however, its activity is often hindered by deactivation arising from the formation of OER‐inactive insulating species. Limited strategies exist for mitigating this deactivation. This study aims to address this by interrogating the evolution of OER active sites as a function of precatalyst composition and structural properties using a series of layered, crystalline Ni‐based Ruddlesden–Popper (RP) oxides (A 2 NiO 4+δ ). In situ evolution of the active NiO x H y surface is probed through Ni‐site OER turnover frequency analysis, and electrochemical impedance spectroscopy coupled with scanning transmission electron microscopy. We show that the stability of layered nickelate oxide electrocatalysts is governed by the dynamic competition between cation dissolution and Ni‐site reversibility, which can be tuned through the A‐site composition of RP oxides. These findings yield insights toward engineering OER oxide precatalysts that optimize the stability of in situ‐generated OER active phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Science Uses Deployment Operations-Advanced Wireless: Exploring Open Radio Access Network Technologies for Energy Science

Open Radio Access Network is emerging as a solution to the increasing demand for more flexible, cost-effective, and advanced mobile network infrastructures. This evolution is driven by advancements in wireless technologies and the growing complexity of deploying and managing these networks. O-RAN represents a significant shift in wireless technology, building upon the 3rd Generation Partnership Project framework to foster openness, flexibility, and interoperability. By decoupling hardware and software components, Open Radio Access Network enables a multi-vendor ecosystem that encourages innovation and diverse solutions. Open Radio Access Network's potential extends beyond traditional wireless applications, with growing interest in its role in advancing energy systems, particularly in the context of smart grids, microgrids, and the integration of renewable energy sources. While the role of open-wireless technologies in driving energy transformation is increasingly recognized, further exploration is needed. Vendors and utilities are investigating how Open Radio Access Network technologies can optimize energy use cases and improve the performance of 5G and beyond applications. This report outlines efforts under the Science Uses Deployment Operations Advance Wireless project, a collaboration between the National Laboratory of the Rockies' Cybersecurity Research Center, Argonne National Laboratory, Lawrence Berkeley National Laboratory, and the Department of Energy's Energy Science Network research and operations staff. The focus of this project is on due diligence, through testing and evaluation, preparing for the deployment of advanced wireless infrastructure for scientific use cases, with an emphasis on Open Radio Access Network technology, its components, integrations, and its ability to support vertical stack application across the energy sector. Additionally, the report highlights the value cases for utilities, underscoring how adopting open wireless standards can accelerate the evolution of energy systems, foster innovation, and improve the integration of critical energy technologies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2019

Capacitance-Based Dimensional Change Sensors for In-Pile Materials Measurements

Advanced fuel compositions, such as accident tolerate fuels (ATF), are an active area of developing in the nuclear power industry. The long-term performance of these newly developed fuels is estimated through physics-based simulation models of irradiation-, temperature-, pressure-, etc.-induced material degradation. As these fuels are deployed in test reactors, measurement and characterization of the fuel pin evolution is used to validate prediction models. In-pile material evolution parameters, such as fuel rod pressurization, fuel stack and cladding elongation, and cladding diameter, are commonly measured using a linear voltage differential transformer (LVDT). However, LVDTs are bulky and limited to lower (350-500C) temperature operation. The high power density and small size of most experimental positions in high performance research reactors used for accelerated materials irradiation studies generally precludes the use of LVDTs in these reactors. There is a critical need for sensors that provide real-time data regarding material evolution under highly accelerated irradiation. These sensors would ideally have a small profile and the ability to withstand irradiation at extremely high dose rates and temperatures for extended periods of time. A capacitance-based sensor is currently under development at the University of Tennessee to provide a direct measurement of in-pile dimensional change during irradiation. Sensor response was simulated using AutoCAD Electromagnetic field simulator (EMS) for a variety of sensor materials and configurations and fuel pin swelling conditions. Initial results of these simulations are summarized and areas of ongoing research and development are discussed.

Naughton, Tyler↗

DOE OSTI2023

Wind Turbine Generator Reliability Analysis to Reduce Operations and Maintenance (O&M) Costs

Wind turbine major systems (blades, pitch, main bearing, gearbox, and generator) are integrated into a composite system. Specifications for these systems and components are developed to achieve symmetry of operation, avoiding negative interaction. For instance, the main bearing, gearbox, and generator (drivetrain) components are interdependent, functioning in unison for efficient energy production. Hence, wind resource and grid interactions affecting the drivetrain impact the performance and reliability of the turbine generator. This paper discusses generator reliability covering the technology evolution over the last 20 years. EPRI's Wind Network for Enhanced Reliability (WinNER) web-based tool and Shermco Industries databases are presented, and conclusions are drawn regarding failures specific to generator design, manufacturing, and operating conditions. Additionally, this paper compares the life expectancy of stator-fed configurations and doubly fed generator systems.

17 WIND ENERGY↗

DOE OSTI2014

A stochastic reorganizational bath model for electronic energy transfer

Environmentally induced fluctuations of the optical gap play a crucial role in electronic energy transfer dynamics. One of the simplest approaches to incorporate such fluctuations in energy transfer dynamics is the well known Haken-Strobl-Reineker (HSR) model, in which the energy-gap fluctuation is approximated as white noise. Recently, several groups have employed molecular dynamics simulations and excited-state calculations in conjunction to account for excitation energies’ thermal fluctuations. On the other hand, since the original work of HSR, many groups have employed stochastic models to simulate the same transfer dynamics. Here, we discuss a rigorous connection between the stochastic and the atomistic bath models. If the phonon bath is treated classically, time evolution of the exciton-phonon system can be described by Ehrenfest dynamics. To establish the relationship between the stochastic and atomistic bath models, we employ a projection operator technique to derive the generalized Langevin equations for the energy-gap fluctuations. The stochastic bath model can be obtained as an approximation of the atomistic Ehrenfest equations via the generalized Langevin approach. Based on this connection, we propose a novel scheme to take account of reorganization effects within the framework of stochastic models. The proposed scheme provides a better description of the population dynamics especially in the regime of strong exciton-phonon coupling. Finally, we discuss the effect of the bath reorganization in the absorption and fluorescence spectra of ideal J-aggregates in terms of the Stokes shifts. We find a simple expression that relates the reorganization contribution to the Stokes shifts – the reorganization shift – to the ideal or non-ideal exciton delocalization in a J-aggregate. The reorganization shift can be described by three parameters: the monomer reorganization energy, the relaxation time of the optical gap, and the exciton delocalization length. This simple relationship allows one to understand the physical origin of the Stokes shifts in molecular aggregates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗