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At least 559 records · Page 31

Python codes for the paper - "Trade-offs in the latent representation of microstructure evolution"

SAND2024-00946O Python codes used in "Trade-offs in the latent representation of microstructure evolution," a manuscript accepted for publication in Acta Materialia, are part of a repository. The code was developed to perform analysis of microstructure evolution. The repository consists of two main directories: models, which train and test models such as autoencoders and diffusion maps, and analysis, which analyzes microstructures. Source code is used to perform dimensionality reduction of microstructure data for analysis of its evolution in time. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Dingreville, Remi↗

Carbon Life Cycle Analysis of CO 2 -EOR for Net Carbon Negative Oil (NCNO) Classification (Final Report)

This final report summarizes the work that was conducted to achieve the project’s general objective of developing a clear and repeatable methodology to determine whether the oil produced in a conventional CO 2 enhanced oil recovery (CO 2 -EOR) operation can be classified as Net Carbon Negative Oil (NCNO). The report also summarizes the reservoir mass accounting methodology and the monitoring, verification, and accounting (MVA) methodology, which are critical elements that support the general objective and were conceived as project goals. Because the purpose is to classify the EOR product (crude oil) and not the EOR project itself, and as the rate of crude oil production varies significantly with time, the methodology uses a novel dynamic carbon lifecycle analysis (d-LCA) that links instant energy demand and associated greenhouse gas (GHG) emissions to instant operational performance. The EOR operational performance is assessed through CO 2 utilization rates, which relate usage of CO 2 to oil production This dynamic method provides a better understanding of the evolution of the environmental impact (CO 2 emissions) and mitigation (geologic CO 2 storage) associated with an expanded carbon capture, utilization and storage (CCUS) system, from start to closure of operations. The dynamic interplay between operational and environmental performance forms the basis of our CCUS technology analysis. The LCA part of the work is meant to complement previous NETL LCA work, and so it focused on EOR/storage efficiency, its variability through time, and the impact of this variability on LCA results. The environmental impact of the CCUS system was assessed for 3 system boundaries: (1) gate-to-gate, (2) gate-to-grave, and (3) cradle-to-grave. The environmental impact was also assessed considering the electricity displacement from other generation facilities. Another goal of our study was to use results to make recommendations on EOR field development strategies that are conducive to producing NCNO. Because field operational strategies have a significant impact on reservoir engineering parameters that affect both CO 2 storage and oil production (e.g., sweep efficiency, flood conformance, fluid saturation distribution), we conducted a scenario analysis that assesses the operational and environmental performance of four common and novel CO 2 -EOR field development strategies. Results show that all CO 2 -EOR evaluated scenarios start operating with a negative carbon footprint and, years into the project, transition into operating with a positive carbon footprint. Having achieved a result that proves that all CO 2 -EOR operations produce NCNO during the first years of production is critical in the context of the urgency of climate change mitigation. Transition points are significantly different in each scenario. ii In a cradle-to-grave CCUS system, if the capture facility displaces a conventional power source and credits are added for displacement, the adverse impact caused by the system expansion not only is reversed but transformed into a significant environmental benefit. The effect of the displacement more than compensates the emissions associated with the electricity generation requirements for the production of CO 2 , as much more electricity will be displaced. Results provide an understanding of the evolution of the system’s net carbon balance of all four field development strategies studied. This information can be useful to CO 2 -EOR operators seeking value in storing more CO 2 through a carbon credit program (e.g., the 45Q federal carbon credit program). Most importantly, this study serves as confirmation that CO 2 -EOR can be operationally designed to both enhance oil production and reduce greenhouse gas emissions to the atmosphere.

02 PETROLEUM↗

Carbon Abundance Inhomogeneities and Deep Mixing Rates in Galactic Globular Clusters

Among stars in Galactic globular clusters the carbon abundance tends to decrease with increasing luminosity on the upper red giant branch, particularly within the lowest metallicity clusters. While such a phenomena is not predicted by canonical models of stellar interiors and evolution, it is widely held to be the result of some extra mixing operating during red giant branch ascent which transports material exposed to the CN(O)-cycle across the radiative zone in the stellar interior and into the base of the convective envelope, whereupon it is brought rapidly to the stellar surface. Here we present measurements of [C/Fe] abundances among 67 red giants in 19 globular clusters within the Milky Way. Building on the work of Martell et al., we have concentrated on giants with absolute magnitudes of M {sub V} ∼ −1.5 within clusters encompassing a range of metallicity (−2.4 < [Fe/H] < −0.3). The Kitt Peak National Observatory (KPNO) 4 m and Southern Astrophysical Research (SOAR) 4.1 m telescopes were used to obtain spectra covering the λ4300 CH and λ3883 CN bands. The CH absorption features in these spectra have been analyzed via synthetic spectra in order to obtain [C/Fe] abundances. These abundances and the luminosities of the observed stars were used to infer the rate at which C abundances change with time during upper red giant branch evolution (i.e., the mixing efficiency). By establishing rates over a range of metallicity, the dependence of deep mixing on metallicity is explored. We find that the inferred carbon depletion rate decreases as a function of metallicity, although our results are dependent on the initial [C/Fe] composition assumed for each star.

79 ASTRONOMY AND ASTROPHYSICS↗

Using Neutron Diffraction to Investigate Texture Evolution During Consolidation of Deuterated Triaminotrinitrobenzene (d-TATB) Explosive Powder

Triaminotrinitrobenzene (TATB) is a highly anisotropic molecular crystal used in several plastic-bonded explosive (PBX) formulations. A complete understanding of the orientation distribution of TATB particles throughout a PBX charge is required to understand spatially variable, anisotropic macroscale properties of the charge. Although texture of these materials can be measured after they have been subjected to mechanical or thermal loads, measuring texture evolution in situ is important in order to identify mechanisms of crystal deformation and reorientation used to better inform thermomechanical models. Neutron diffraction measurements were used to estimate crystallographic reorientation while deuterated TATB (d-TATB) powder was consolidated into a cylindrical pellet via a uniaxial die-pressing operation at room temperature. Both the final texture of the pressed pellet and the in situ evolution of texture during pressing were measured, showing that the d-TATB grains reorient such that (001) poles become preferentially aligned with the pressing direction. A compaction model is used to predict the evolution of texture in the pellet during the pressing process, finding that the original model overpredicted the texture strength compared to these measurements. The theory was extended to account for initial particle shape and pore space, bringing the results into good agreement with the data.

36 MATERIALS SCIENCE↗

Self-consistent equilibrium and transport simulations for NSTX-U plasmas enhanced via machine learning surrogate models

The Control-Oriented Transport SIMulator (COTSIM) is an advanced equilibrium and transport code designed for simulating tokamak discharges at computational speeds suitable for control applications. COTSIM’s modular framework enables users to select models that balance accuracy with speed according to specific needs, allowing the code to operate from fast to faster-than-real-time performance levels. This work presents recent enhancements to COTSIM’s predictive accuracy for NSTX-U scenarios, achieved by integrating neural-network-based surrogate models and self-consistent equilibrium calculations. To improve source deposition predictions, a surrogate model for NUBEAM has been incorporated. Additionally, a surrogate model for the Multi-Mode Module (MMM) now supports predictions of anomalous thermal, momentum, and particle diffusivities—key factors for modeling the evolution of temperature and rotation. Each surrogate model was specifically trained for the NSTX-U operational regime to enhance COTSIM’s accuracy while maintaining computational efficiency. Moreover, COTSIM now couples fixed-boundary equilibrium solvers with its transport solvers, enabling self-consistent predictions of plasma profiles and equilibrium evolution over the discharge. Simulation results demonstrate strong agreement between COTSIM and TRANSP predictions for NSTX-U discharges. These substantial advancements expand COTSIM’s utility in model-based control applications for NSTX-U. Potential applications include simultaneous optimization of equilibrium and transport scenarios, integration into digital twins, real-time profile estimation (e.g., temperature and rotation) from limited or noisy measurements, and advanced feedback-based scenario control.

Equilibrium and transport modeling↗

Quantum evolution in the regime of quantum wells in a semiclassical island with artificial interface conditions

We introduce a modified Schrödinger operator where the semiclassical Laplacian is perturbed by artificial interface conditions occurring at the boundaries of the potential's support. The corresponding dynamics is analyzed in the regime of quantum wells in a semiclassical island. Under a suitable energy constraint for the initial states, we show that the time propagator is stable with respect to the non-self-adjont perturbation, provided that this is parametrized through infinitesimal functions of the semiclassical parameter “h.” It has been recently shown that h-dependent artificial interface conditions allow a new approach to the adiabatic evolution problem for the shape resonances in models of resonant heterostructures. Our aim is to provide with a rigorous justification of this method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Achievement in Beam Power Records for the NOvA Target System

We began updating the NOvA target system for 1-Mega Watt (1-MW) beam operation in 2017. Major changes include maintaining the quality of neutrino beams with reliable instrumentation, reducing instantaneous beam heating on the target, increasing cooling power to handle the high power beam, and controlling tritium water production rate. We successfully achieved a onehour beam power report of 1.018 MW in Summer 2024. This achievement marks an important milestone for Fermilab, demonstrating the capability of the accelerator complex to handle highintensity proton beams at a fast repetition rate. We are now prepared to proceed with a new accelerator upgrade plan, known as the Accelerator Complex Evolution - Main Injector Ramp and Targetry R&D (ACE-MIRT) to support future operates at beam power exceeding 2 MW for the Long Baseline Neutrino Facility (LBNF) and Deep Underground Neutrino Experiment (DUNE). We present the improvement of the target system to exceed the beam power 1-MW.

Yonehara, Katsuya [Fermilab] (ORCID:00000002544041↗

Ir–Ru Particles Enable Low-Loading Acidic Oxygen Evolution for Integrated Solar Devices

Integrated photoelectrochemical (PEC) devices for water splitting represent a compelling pathway for sustainable hydrogen production, directly converting solar energy into chemical fuels. While alkaline systems have achieved state-of-the-art solar-to-hydrogen (STH) efficiencies above 20% using earth-abundant catalysts, acidic PEC architectures provide unique advantages for compact device integration, fast proton transport, and stable operation under highly dynamic solar conditions. Proton-exchange membrane (PEM)-based configurations enable high current densities, low gas crossover, and rapid ionic response, making them especially well-suited for intermittent, bias-free PEC operation, despite alkaline electrolysis being more technologically mature. A critical limitation of acidic PEC systems remains, the oxygen evolution reaction (OER), which currently relies on scarce and costly iridium catalysts, restricting scalability. Here, in this study, we report a series of low-iridium mixed-metal oxide catalysts synthesized via a surfactant-assisted borohydride reduction method. An optimized Ir 0.5 Ru 0.5 O x catalyst exhibits exceptional intrinsic activity (>400 A g –1 Ir at 1.55 V vs RHE) in 0.1 M HClO 4 and maintains stable operation for over 10 days in an integrated PEC flow-cell. Sustained hydrogen production is achieved at 1.65 V with a total iridium loading of only 0.1 mg cm –2 , substantially below commercial PEM benchmarks. These results demonstrate a viable pathway toward scalable, high-performance acidic PEC hydrogen technologies.

Acidic electrolysis↗

Quenching in the Right Place at the Right Time: Tracing the Shared History of Starbursts, Active Galactic Nuclei, and Poststarburst Galaxies Using Their Structures and Multiscale Environments

This work uses multiscale environments and the structures of galaxies in the Sloan Digital Sky Survey as consistency checks on the evolution from starburst to quiescence at redshift z < 0.2. The environmental indicators include fixed-aperture mass overdensities (δ xMpc , x ϵ {0.5, 1, 2, 4, 8} h –1 Mpc), k-nearest neighbor distances, the tidal parameter, halo mass (M h ), and satellite/central classification. The residuals of the specific star formation rates (Δ SSFRs) are used to select starbursts (ΔSSFR > 0.6 dex, N ≈ 8600). Quenched poststarbursts (QPSBs) are selected using Hα < 3 Å emission and Hδ A > 4 Å absorption (N ≈ 750). The environments of starbursts and QPSBs are compared with those of active galactic nuclei (AGNs) and inactive galaxies of varying ΔSSFR. The environments of starbursts, AGNs, and QPSBs are unlike the environments of most quiescent galaxies (QGs). About 70%–90% of starbursts, AGNs with Hδ A > 4 Å, and QPSBs are centrals; ~80%–90% have M h < 10 13 M ⊙ , and only ~2%–4% have M h > 10 14 M ⊙ or live in clusters. Their M h and satellite fractions are also different from those of QGs. All QPSBs are matched to some SFGs, starbursts, AGNs, and QGs of similar M $\star$ , environments, concentration indices, and velocity dispersions. A significant fraction (~20%–30%) of starbursts cannot be matched to QPSBs or QGs. The implications are that: (1) some starbursts do not quench rapidly; (2) the satellite-quenching mechanisms operating in high-density environments cannot account for most QPSBs; (3) the evolution from starbursts to QPSBs to QGs is not the dominant path at z < 0.2; and (4) starbursts are not mainly triggered by tidal interactions.

79 ASTRONOMY AND ASTROPHYSICS↗

A Percolating Path to Green Iron

About 1.9 gigatonnes of steel is produced every year emitting 7% (2.7 gigatonnes) of global CO 2 in the process. More than 50% of the CO 2 emissions come from a single step of steelmaking, known as ironmaking. Hydrogen based direct reduction (HyDR) of iron oxide to iron has emerged as an emissions free ironmaking alternative. However multi-scale phenomena ranging from nanometers to meters inside HyDR reactors exhibit detrimental microstructure evolution which resists gaseous transport of H 2 /H 2 O, slows reaction rates and disrupts continuous reactor operation. To resolve the conundrum between atomic and reactor scales, we devise a percolation-theory model to reconcile nanoscale porosity with macroscopic properties relevant to reactor design models. Using synchrotron nano X-ray computed-tomography, we quantify the evolution of pores in iron oxide pellets, and demonstrate how nano-scale pore networks influence micro and macro-scale flow properties such as permeability, diffusivity and tortuosity. Our new modeling framework bridges the gap between scales and offers the criteria to accelerate HyDR by at least 5x via feedstock-reactor synergies based on percolation.

Paul, Subhechchha↗

E-transit-bench: simulation platform for analyzing electric public transit bus fleet operations

When electrified transit systems make grid aware choices, improved social welfare is achieved by reducing grid stress, reducing system loss, and minimizing power quality issues. Electrifying transit fleet has numerous challenges like non availability of buses during charging, varying charging costs and so on, that are related the electric grid behavior. However, transit systems do not have access to the information about the co-evolution of the grid's power flow and therefore cannot account for the power grid's needs in its day-to-day operation. In this paper we propose a framework of transportation-grid co-simulation, analyzing the spatio-temporal interaction between the transit operations with electric buses and the power distribution grid. Real-world data for a day's traffic from Chattanooga city's transit system is simulated in SUMO and integrated with a realistic distribution grid simulation (using GridLAB-D) to understand the grid impact due to transit electrification. Charging information is obtained from the transportation simulation to feed into grid simulation to assess the impact of charging. We also discuss the impact to the grid with higher degree of transit electrification that further necessitates such an integrated transportation-grid co-simulation to operate the integrated system optimally. Our future work includes extending the platform for optimizing the charging and trip assignment operations.

Sen, Rishav↗

Mechanical response and microstructure evolution from multiaxial stress relaxation in textured zircaloy nuclear cladding

Modern energy markets provide motivation for nuclear reactors to increase operational flexibility and load following capacity of existing reactor designs. The operational power changes result in fuel pellet expansion and contraction resulting in pellet-cladding mechanical interaction (PCMI) and high cladding stresses that are strongly related to stressed corrosion cracking (SCC) which can lead to fuel rod failure. This work aims to quantify the stress fields in cladding with a focus on multiaxial stress relaxation response from an imposed strain and the resulting microstructure changes in textured zircaloy claddings. Stress relaxation tests resulting in multiaxial stress fields are performed to measure the material response of Zircaloy-4 nuclear cladding. Multiple experiments using samples from the same piece of cladding are performed so samples with the same processing history may be removed at strategic points throughout mechanical testing for microstructure characterization. The microstructure evolution is analyzed with mechanical response to evaluate the static recovery impact on crystallographic texture and grain morphology. Experiments are performed at Idaho National Laboratory using an experimental device capable of applying internal pressure and independent axial load to commercial nuclear cladding at elevated temperatures with stress- or strain-controlled experimental capability. X-ray diffraction and electron backscatter diffraction are used for microstructure analysis. Rheological models are used to visualize the multiaxial stress-strain relationships and isolate elastic, plastic, and viscoplastic material properties for analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Insights into operational stability and processing of halide perovskite active layers

Rapid improvement of the stability of metal halide perovskite materials is required to enable their adoption for energy production at Terawatt scale. To understand the role of the active layer stability in these devices we use operando x-ray diffraction to observe the evolution in structural stability across APbI3 alloys where A is a combination of formamidinium, Cs, and/or methylammonium. During device operation we observe spatial de-alloying and phase segregation into the alloy’s constituent phases. Using complementary first-principles calculations of halide perovskite alloys a hypothesized framework explaining the experimentally observed mixing and demixing of these systems is presented and then validated using in-situ X-ray diffraction and time of flight secondary ion mass spectrometry. Taken together these results indicate that stability is not only a function of device architecture or chemical formulation, but that the processing strategy is critically important in synthesizing the most energetically favorable state and therefore the most stable device systems. This study reconciles disparate reports within the literature and also highlights the limitations of shelf life studies to ascertain stability as well as the importance of testing devices under operational conditions.

14 SOLAR ENERGY↗

Relaxation dynamics in quantum dissipative systems: The microscopic effect of intramolecular vibrational energy redistribution

We investigate the effect of inter-mode coupling on the vibrational relaxation dynamics of molecules in weak dissipative environments. The simulations are performed within the reduced density matrix formalism in the Markovian regime, assuming a Lindblad form for the system-bath interaction. The prototypical two-dimensional model system representing two CO molecules approaching a Cu(100) surface is adapted from an ab initio potential, while the diatom-diatom vibrational coupling strength is systematically varied. In the weak system-bath coupling limit and at low temperatures, only first order non-adiabatic uni-modal coupling terms contribute to surface-mediated vibrational relaxation. Since dissipative dynamics is non-unitary, the choice of representation will affect the evolution of the reduced density matrix. Two alternative representations for computing the relaxation rates and the associated operators are thus compared: the fully coupled spectral basis, and a factorizable ansatz. The former is well-established and serves as a benchmark for the solution of Liouville-von Neumann equation. In the latter, a contracted grid basis of potential-optimized discrete variable representation is tailored to incorporate most of the inter-mode coupling, while the Lindblad operators are represented as tensor products of one-dimensional operators, for consistency. This procedure results in a marked reduction of the grid size and in a much more advantageous scaling of the computational cost with respect to the increase of the dimensionality of the system. The factorizable method is found to provide an accurate description of the dissipative quantum dynamics of the model system, specifically of the time evolution of the state populations and of the probability density distribution of the molecular wave packet. The influence of intra-molecular vibrational energy redistribution appears to be properly taken into account by the new model on the whole range of coupling strengths. It demontrates that most of the mode mixing during relaxation is due to the potential part of the Hamiltonian and not to the coupling among relaxation operators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Intermittent bursts induced by double tearing mode reconnection

Reversed magnetic shear (RMS) configuration is assumed to be the steady-state operation scenario for the future advanced tokamaks like International Thermonuclear Experimental Reactor. In this work, we numerically discover a phenomenon of violent intermittent bursts induced by self-organized double tearing mode (DTM) reconnection in the RMS configuration during the very long evolution, which may continuously lead to annular sawtooth crashes and thus badly impact the desired steady-state operation of the future advanced RMS tokamaks. The key process of the intermittent bursts in the off-axis region is similar to that of the typical sawtooth relaxation oscillation in the positive magnetic shear configuration. It is interestingly found that in the decay phase of the DTM reconnection, the zonal field significantly counteracts equilibrium field to make the magnetic shear between the two rational surfaces so weak that the residual self-generated vortices of the previous DTM burst are able to trigger a reverse DTM reconnection by curling the field lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Multicascade X-Ray Free-Electron Laser with Harmonic Multiplier and Two-Frequency Undulator

The feasibility of generation of powerful x-ray radiation by a cascade free-electron laser (FEL) with amplification of higher harmonics using a two-frequency undulator is studied. To analyze the FEL operation, a complex phenomenological single-pass FEL model is developed and used. It describes linear and nonlinear generation of harmonics in the FEL with seed laser that takes into account initial electron beam noise and describes all main losses of each harmonic in each FEL cascade. The model is also calibrated against and approved by the experimental FEL data and available results of three-dimensional numerical simulation. The electron beam in the undulator is assumed to be matched and focused, and the dynamics of power in the singlepass FEL with cascade harmonic multipliers is investigated to obtain x-ray laser radiation in the FEL having the shortest length, beam energy, and frequency of the seed laser as low as possible. In this context, the advantages of the two-frequency undulator used for generation of harmonics are demonstrated. The evolution of harmonics in a multicascade FEL with multiplication of harmonics is investigated. The operation of the cascade FEL at the wavelength λ = 1.14 nm, generating ~30 MW already on 38 m with the seed laser operating at a wavelength of 11.43 nm corresponding to the maximal reflectivity of the multilayered mirror MoRu/Be coating is investigated. In addition, the operation of the multicascade FEL with accessible seed UVlaser operating at a wavelength of 157 nm (F2 excimer UV-laser) and electron beam with energy of ~0.5 GeV is investigated. X-ray radiation simulated in it at the wavelength λ ~ 3.9 nm reaches power of ~50 MW already at ~27 m, which is by two orders of magnitude shorter than 3.4 km of the x-ray FEL recently put into operation in Europe.

43 PARTICLE ACCELERATORS↗

Protection of GaInP 2 Photocathodes by Direct Photoelectrodeposition of MoS x Thin Films

Catalytic MoS x thin films have been directly photoelectrodeposited on GaInP 2 photocathodes for stable photoelectrochemical hydrogen generation. Specifically, the MoSx deposition conditions were controlled to obtain 8-10 nm films directly on p-GaInP 2 substrates without ancillary protective layers. The films were nominally composed of MoS 2 , with additional MoO x S y and MoO 3 species detected and showed no long-range crystalline order. The as-deposited material showed excellent catalytic activity toward the hydrogen evolution reaction relative to bare p-GaInP 2 . Notably, no appreciable photocurrent reduction was incurred by the addition of the photoelectrodeposited MoSx catalyst to the GaInP 2 photocathode under light-limited operating conditions, highlighting the advantageous optical properties of the film. The MoS x catalyst also imparted enhanced durability toward photoelectrochemical hydrogen evolution in acidic conditions, maintaining nearly 85% of the initial photocurrent after 50 h of electrolysis. In total, this work demonstrates a simple method for producing dual-function catalyst/protective layers directly on high-performance, planar III-V photoelectrodes for photoelectrochemical energy conversion.

14 SOLAR ENERGY↗

Organic Additive‐derived Films on Cu Electrodes Promote Electrochemical CO 2 Reduction to C 2+ Products Under Strongly Acidic Conditions

Abstract Electrochemical CO 2 reduction (CO 2 R) at low pH is desired for high CO 2 utilization; the competing hydrogen evolution reaction (HER) remains a challenge. High alkali cation concentration at a high operating current density has recently been used to promote electrochemical CO 2 R at low pH. Herein we report an alternative approach to selective CO 2 R (>70 % Faradaic efficiency for C 2+ products, FE C2+ ) at low pH (pH 2; H 3 PO 4 /KH 2 PO 4 ) and low potassium concentration ([K + ]=0.1 M) using organic film‐modified polycrystalline copper (Modified‐Cu). Such an electrode effectively mitigates HER due to attenuated proton transport. Modified‐Cu still achieves high FE C2+ (45 % with Cu foil /55 % with Cu GDE) under 1.0 M H 3 PO 4 (pH≈1) at low [K + ] (0.1 M), even at low operating current, conditions where HER can otherwise dominate.

Nie, Weixuan↗