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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 379 records · Page 21

Modeling Offshore Wind Farm Performance in Coastal Low-Level Jets Using Coupled Mesoscale-Microscale Large Eddy Simulations

Accurately predicting wind farm reliability under complex offshore atmospheric conditions remains a key challenge, particularly during noncanonical meteorological events such as coastal low-level jets (LLJs). LLJs, characterized by strong nonmonotonic vertical shear and directional veer, depart significantly from the simplified inflow assumptions embedded in conventional design standards, low-fidelity engineering models, and microscale large eddy simulations of the atmospheric boundary layer. In this work, we use the virtual wind farm framework—an exascale, graphics processing unit–accelerated large eddy simulation platform coupled with high-fidelity aeroservoelastic turbine models and advanced mesoscale-microscale coupling via the ExaWind software stack—to investigate turbine responses under realistic LLJ forcing. Simulations are performed over the U.S. North Atlantic offshore domain with the use of meteorological inputs from New York State Energy Research and Development Authority buoy data, focusing on a representative LLJ case impacting the International Energy Agency 15 MW reference turbine. Our results show that LLJs can cause up to 50% power deficits in downstream turbine rows and significantly amplify low-speed shaft and tower loads through nonlinear coupling between complex inflow characteristics and turbine structural dynamics. Two primary mechanisms drive these load amplifications: (1) unique LLJ inflow features—including veer and vertical/lateral shear—and (2) the downstream evolution of the flow under stable thermal stratification, which suppresses turbulence mixing and alters wake recovery. These mechanisms produce streamwise variations in turbine loading not captured by standard hub height–based metrics or existing design load case (DLC) definitions. This study highlights the critical role of rotor-scale flow gradients in driving fatigue and system-level aeroelastic responses, challenging current DLC and control strategies. We advocate the integration of full-flow field, environment-aware wind inputs into load modeling and control algorithms. By leveraging exascale computing to resolve mesoscale-microscale coupling, this work lays the groundwork for next-generation offshore wind turbine design and operation in meteorologically complex marine environments.

17 WIND ENERGY↗

Comparing the Effectiveness of Low Temperature Bake in EP and BCP Cavities

Electropolishing (EP) and buffered chemical polishing (BCP) are conventional surface preparation techniques for superconducting radiofrequency (SRF) cavities. Both EP and BCP treated SRF cavities display high field Q-slope (HFQS) which degrades performance at high gradients. While high gradient performance in EP cavities can be improved by introducing oxygen via a low temperature bake (LTB) of 120^{°}C by 48 hours, LTB does not consistently remove HFQS in BCP cavities. There is no consensus as to why LTB is not effective on BCP prepared cavities. We examine quench in EP, BCP, EP+LTB, and BCP+LTB treated 1.3 GHz single-cell Nb cavities by studying the heating behavior with field using a temperature mapping system. Cavity performance is correlated to characterizations of surface impurity profile obtained via time of flight secondary ion mass spectrometry studies. We observe a difference in near surface hydrogen concentration following BCP compared to EP that may suggest that the causes of quench in EP and BCP cavities are different.

43 PARTICLE ACCELERATORS↗

An adaptive discontinuous Petrov-Galerkin method for the Grad-Shafranov equation

In this work, we propose and develop an arbitrary-order adaptive discontinuous Petrov--Galerkin (DPG) method for the nonlinear Grad--Shafranov equation. An ultraweak formulation of the DPG scheme for the equation is given based on a minimal residual method. The DPG scheme has the advantage of providing more accurate gradients compared to conventional finite element methods, which is desired for numerical solutions to the Grad--Shafranov equation. The numerical scheme is augmented with an adaptive mesh refinement approach, and a criterion based on the residual norm in the minimal residual method is developed to achieve dynamic refinement. Nonlinear solvers for the resulting system are explored and a Picard iteration with Anderson acceleration is found to be efficient to solve the system. Finally, the proposed algorithm is implemented in parallel on MFEM using a domain-decomposition approach, and our implementation is general, supporting arbitrary order of accuracy and general meshes. Furthermore, numerical results are presented to demonstrate the efficiency and accuracy of the proposed algorithm.

97 MATHEMATICS AND COMPUTING↗

Propagation of Cryogenic Thermal Fractures from Unconfined PMMA Boreholes

In cryogenic fracturing, a rock surface exposed to cryogenic fluids undergoes a large thermal gradient, and the resultant local tensile stress overcomes rock strength and initiates fractures. This study investigates the development of cracks generated from the cryogenic treatment of a borehole under no external confining stress on specimens. The experiments were performed on transparent PMMA specimens to observe fracture proliferation around boreholes. Liquid nitrogen was flowed through the boreholes to cool the borehole surface. The results show that initial fracture growth is characterized by abrupt starts and stops, and as the fracture propagates outward, the growth appears more continuous. In an early stage, horizontal/radial fractures and vertical fractures are the defining patterns. Horizontal fractures tend to be separated by a specific exclusion distance (i.e., spacing between cracks). While distinct horizontal/vertical fractures and exclusion distance manifest themselves at an early stage, fractures resulting from fracture interactions and curvatures can develop into complex shapes at later stages. Cryogenic thermal loading induces distinctively curved fractures. The tendency of curvature may prevent greater penetration. An increase in the borehole pressure during liquid nitrogen flow, however, can lessen fracture tortuosity and facilitate radial propagation. A high flow pressure and rate are also advantageous in that they accelerate cooling and fracture propagation.

42 ENGINEERING↗

Test Results of the First Pre-Series Quadrupole Magnets for the LHC Hi-Lumi Upgrade

The future high luminosity (Hi-Lumi) upgrade of the Large Hadron Collider (LHC) at CERN will include eight (plus two spares) 10.2 m-long Cryo-assemblies which will be components of the triplets for two LHC insertion regions. Each cold mass in the Cryo-assemblies will consist of two 4.2 m-long Nb 3 Sn high gradient quadrupole magnets, designated MQXFA, with aperture 150 mm and operating gradient 132.2 T/m, for a total of twenty magnets. Before assembling and testing the final cold masses at Fermilab, the component quadrupoles are being tested first at the vertical superconducting magnet test facility of the Superconducting Magnet Division (SMD) at Brookhaven National Laboratory (BNL), in superfluid He at 1.9 K and up to 18.0 kA, in accordance with operational requirements of the LHC. The tests of the first two full-length prototype quadrupole magnets MQXFAP1 and MQXFAP2 at BNL have been reported previously. The first two pre-series magnets, the first two that will be used in the LHC, have also now been tested. This paper reports on the quench test and training results of these two magnets. The test results of these magnets will be important for validating the final MQXFA design for operational magnets.

43 PARTICLE ACCELERATORS↗

Bipolar Membranes for Ion Management in (Photo)Electrochemical Energy Conversion

Conspectus (Photo)electrochemical energy conversion is important in the development of a carbon-neutral energy economy because it can provide a pathway for mitigating the intermittency of renewable energy sources such as wind and solar. In order to operate efficiently, these technologies, which include photoelectrochemical cells, water and CO 2 electrolyzers, fuel cells, and redox flow batteries, require fast charge transfer kinetics at the electrode/electrolyte interface as well as robust ion management in the electrolyte. In conventional electrolyzers and fuel cells, the electrolyte is strongly acidic or basic and ionic current is carried by H + or OH – ions. In contrast, photoelectrodes and electrocatalysts for water splitting are often studied in buffered solutions. The question of ion balance in these systems led us to analyze the polarization losses due to ion concentration gradients in cells that employed various buffer–membrane combinations. Continuously driving the buffer ions across an ionomer membrane not only lowers the buffer capacity of an aqueous electrolyte but also introduces pH gradients that result in significant energy losses. To address the problem, we and other groups have studied the use of reverse-biased bipolar membranes (BPMs) in (photo)electrolytic cells. BPMs consist of an anion exchange layer (AEL) laminated with a cation exchange layer (CEL) and are usually equipped with a catalytic layer in between to accelerate the water dissociation reaction. At the AEL/CEL interface, water dissociates into protons and hydroxide ions, which replenish those consumed at the cathode and anode. Compared to conventional water electrolyzers with proton/anion exchange membranes (PEM/AEM), BPM electrolyzers provide the unique advantage of continuously operating the cathode and anode under different pH conditions, which is desirable when the two electrode reactions have different pH requirements. BPMs also enable the use of buffered electrolytes at pH values that are optimized for electrode stability and product selectivity in applications such as CO 2 electrolysis. Product crossover losses and CO 2 pumping can be dramatically reduced in BPM-based CO 2 electrolyzers, relative to conventional alkaline membranes, by electrostatic repulsion (of anionic products) and electroosmotic drag (for neutral products). BPM-based gas fed CO 2 electrolyzers can achieve high current density, but they suffer from low Faradaic efficiency (FE) due to the acidic local environment of the CEL. This problem can be mitigated by adding an aqueous buffering layer or by creating a weak acid cation exchange film on the CEL face of the membrane. The use of BPMs in fuel cells and redox flow batteries offers some interesting advantages. Configurations with both reverse and forward bias have been studied, but forward bias has been favored due to material compatibility, reaction kinetics, and thermodynamic considerations. The net reaction at the AEL/CEL interface is the acid–base neutralization reaction, which has a high inherent reaction rate constant, but in the BPM is limited to a nanometric space-charge layer and requires efficient catalysis to achieve high current density. Understanding the mechanism of the acid–base neutralization and the opposite process, the water dissociation reaction, will be essential for improving the performance of forward-biased BPMs. In conclusion, this Account reviews our current understanding of the working mechanisms of BPMs and discusses how we can use them to effectively manage ions for various (photo)electrochemical applications.

Yan, Zhifei↗

Arctic Shrub Expansion, Plant Functional Trait Variation, and Effects on Belowground Carbon Cycling (Final Technical Report)

Terrestrial ecosystems are undergoing dramatic changes in response to climate warming, and these changes are expected to feedback to the atmosphere, potentially altering the trajectory of future climate change. Feedbacks from Arctic ecosystems are a major concern because the Arctic is projected to warm significantly in the 21 st century and because >50% of global belowground organic carbon is stored in permafrost and overlying soils. Warming-driven release of this carbon could drastically increase atmospheric greenhouse gas concentrations and accelerate climate warming. Plant communities are also responding to warming, as evidenced by the widely documented increase in woody-shrub growth and “greening” across much of the Arctic tundra biome. This vegetation shift may offset or amplify warming by altering carbon cycling. The direction and magnitude of shrub effects remain highly uncertain, however, due to limited understanding of the consequences of shrub expansion for belowground carbon cycling and simplification of these relationships in models. The major shrubs expanding in the Arctic (Betula, Salix, and Alnus) vary widely with respect to aboveground and belowground traits (e.g., tissue production and chemistry, rooting depth, microbial symbionts), and may also exhibit substantial intraspecific variation in these traits in response to environmental conditions. Such variation is likely to have profound implications for soil carbon cycling. The overarching goal of this project was to improve process-based understanding of the influence of shrub expansion on carbon cycling to enable improved representation of carbon dynamics in ecosystem and Earth system models. We investigated how plant functional traits vary among shrub genera, respond to environmental conditions, and affect belowground carbon and nutrient cycling by quantifying relationships among functional traits and biogeochemical cycling along edaphic gradients nested within a climate gradient in the Alaskan tundra. We found consistent differences in leaf and root traits among shrub genera and between shrubs and a widespread sedge species, indicating diverse nutrient acquisition strategies and belowground impacts among different arctic shrubs. We also found striking differences in trait values among individuals within the same species or genera within sites. Soil parameters were more important than climate parameters for predicting size and leaf trait variation, and root trait responses were less dependent on climate overall. For all but one root trait, including parameters representing aboveground traits improved the predictive ability of models. These results demonstrate that tundra shrub traits vary considerably at local scales and soil factors drive this variation, especially belowground. Furthermore, leveraging information about aboveground traits and soil conditions can improve predictions of how belowground traits will respond to climate change. Despite these differences, soil carbon and nitrogen pools in the active layer did not vary among plots dominated by different shrub or sedge genera. Instead, pool sizes generally decreased from warmer to colder sites, consistent with a productivity gradient. Patterns of isotopic N composition indicate that shrubs tighten nitrogen cycling via nitrogen resorption or immobilization of shrub litter. Overall, these results suggest that further identifying the specific shrub genera in the tundra landscape will ultimately provide better predictions of belowground dynamics across the changing arctic. We also performed simulation experiments with the Terrestrial Ecosystem Model (TEM) incorporated in the Predictive Ecosystem Analyzer (PEcAn) framework, treats model parameters as probability distributions, estimates parameters based on a synthesis of available field data, and then quantifies both model sensitivity and uncertainty to a given parameter or suite of parameters. We performed simulations across different types of tundra, including shrub tundra. One key finding was that both model sensitivity and uncertainty to a given parameter could vary within the same type of tundra, but in a different geographical location, such as over the climate gradient of shrub tundra described above. We organized a special session at the annual meeting of the Ecological Society of America in August 2019 to disseminate our results, refine recommendations for model improvement, and initiate collaborations to implement these recommendations in existing models of tundra carbon dynamics at ecosystem to Earth system scales. Our results support DOE near-term priorities by providing mechanistic insights into the role of vegetation change in the terrestrial carbon cycle in a region that is inadequately represented in Earth system models. Current models reduce the complexity of Arctic vegetation to a small number of plant functional types (PFTs). This approach implicitly assumes that each PFT represents the average ecological function of its constituent species, thus ignoring the effects of trait variation on biogeochemical cycling and potentially leading to large uncertainty in the sign and magnitude of ecosystem feedbacks to climate. By quantifying variation of plant functional traits across broad gradients of climatic and edaphic conditions and elucidating the linkages of such variation with carbon and nutrient cycling, our results illustrate the need and create a foundation for further developing trait-based modeling approaches that allow the traits of PFTs to vary as a function of environmental conditions. These approaches should improve the capacity of simulation models to offer insights into ecosystem carbon dynamics associated with novel plant communities in a rapidly changing Arctic.

54 ENVIRONMENTAL SCIENCES↗

Summary of Methodology for Mitigating Risks Associated with Licensing and Qualifying AM Nuclear Materials

The US Department of Energy’s Advanced Materials and Manufacturing Technologies (AMMT) program focuses on accelerating the development, qualification, demonstration, and deployment of advanced materials and manufacturing technologies to enable reliable and economical nuclear energy. Laser powder bed fusion (LPBF) is one of the most popular additive manufacturing (AM) processes for fabricating components with intrinsically complex geometries. LPBF was extensively explored for nuclear applications under the previous Transformational Challenge Reactor program. Additionally, Oak Ridge National Laboratory developed and licensed the Peregrine software and larger digital platform that couples machine learning and in situ data collection during AM to detect anomalies and any evolved defects. The digital platform will be critical to (1) the qualification of AM components for nuclear applications that link location-specific data to macroscopic properties and (2) predict final component performance. Current in situ process monitoring tools are valuable for observing the formation of stochastic flaws, but additional data are needed to predict the resulting microstructures and associated material performance. Rapid cooling rates and large thermal gradients have caused large heterogeneities in the microstructure, which cause anisotropy in mechanical performance. The AMMT program is evaluating the best approaches for addressing these heterogeneities and their effect on component performance using a combination of multiscale modeling, enhanced in situ process monitoring, and high throughput experimental testing. This report summarizes strategies for mitigating the risks associated with qualifying AM components, including developing new sensing capabilities for in situ process monitoring and characterizing melt pool solidification and residual stresses to inform multiscale modeling efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Optimized finite-build stellarator coils using automatic differentiation

A new stellarator coil design code is introduced that optimizes the position and winding pack orientation of finite-build coils. The new code, called flexible optimized curves in space using automatic differentiation (AD) and finite build (FOCUSADD), performs gradient-based optimization in a high-dimensional, non-convex space. The derivatives with respect to parameters of finite-build coils are easily and efficiently computed using AD. FOCUSADD parametrizes coil positions in free space using a Fourier series and uses a multi-filament approximation to the coil winding pack. The orientation of the winding pack is parametrized with a Fourier series and can be optimized as well. Optimized finite-build coils for a Wendelstein 7-X (W7-X)-like stellarator are found, and compared with filamentary coil results. The final positions of optimized finite-build W7-X-like coils are shifted, on average, by approximately 2.5 mm relative to optimized filamentary coils. These results suggest that finite-build effects should be accounted for in the optimization of stellarators with low coil tolerances.

43 PARTICLE ACCELERATORS↗

Peatland Microbial Community Composition Is Driven by a Natural Climate Gradient

Peatlands are important players in climate change–biosphere feedbacks via long-term net carbon (C) accumulation in soil organic matter and as potential net C sources including the potent greenhouse gas methane (CH 4 ). Interactions of climate, site-hydrology, plant community, and groundwater chemical factors influence peatland development and functioning, including C dioxide (CO 2 ) and CH 4 fluxes, but the role of microbial community composition is not well understood. To assess microbial functional and taxonomic dissimilarities, we used high throughput sequencing of the small subunit ribosomal DNA (SSU rDNA) to determine bacterial and archaeal community composition in soils from twenty North American peatlands. Targeted DNA metabarcoding showed that although Proteobacteria, Acidobacteria, and Actinobacteria were the dominant phyla on average, intermediate and rich fens hosted greater diversity and taxonomic richness, as well as an array of candidate phyla when compared with acidic and nutrient-poor poor fens and bogs. Moreover, pH was revealed to be the strongest predictor of microbial community structure across sites. Predictive metagenome content (PICRUSt) showed increases in specific genes, such as purine/pyrimidine and amino-acid metabolism in mid-latitude peatlands from 38 to 45° N, suggesting a shift toward utilization of microbial biomass over utilization of initial plant biomass in these microbial communities. Overall, there appears to be noticeable differences in community structure between peatland classes, as well as differences in microbial metabolic activity between latitudes. Finally, these findings are in line with a predicted increase in the decomposition and accelerated C turnover, and suggest that peatlands north of 37° latitude may be particularly vulnerable to climate change.

59 BASIC BIOLOGICAL SCIENCES↗

Organo-mineral interactions in active layer and permafrost soils along aging Arctic landscapes

Rising temperatures are accelerating permafrost thaw, exposing large soil organic carbon (SOC) stocks to microbial decomposition with implications for global climate. Understanding how permafrost carbon is stored and protected through associations with minerals is critical for predicting its vulnerability to decomposition upon thaw. However, how landscape age, substrate chemistry, and soil depth influence mineral associations remain relatively unexplored. We investigated organo-mineral associations in active layer and permafrost soils across a landscape age and geochemical gradient on Alaska’s North Slope, spanning three glaciated (~11,500–125,000 years) and one unglaciated site. Using selective dissolution extractions, X-ray diffraction, and Mössbauer spectroscopy, we characterized minerals and their relationship with SOC. The three recently deglaciated sites had low soil pH that decreased with age and greater abundances of pyrophosphate- and oxalate-extractable Al and Fe, whereas the oldest unglaciated site exhibited near-neutral pH, greater pyrophosphate-extractable Ca, and distinct mineralogy. Across sites, SOC was positively associated with Al and Fe mineral phases, with stronger relationships in acidic soils. Pyrophosphate-extractable Ca also showed strong relationships with SOC at the acidic sites (up to ~10x greater), suggesting that Ca-mediated protection may operate beyond traditionally recognized high-pH soils. Permafrost soils showed depth-related changes in pH, SOC, and Fe mineralogy, suggesting chemically active, heterogeneous layers may shape mineral dynamics and associated carbon. Our results highlight how landscape age, parent material, and depth create distinct geochemical environments that govern mineral-organic associations. As thaw exposes soil to new conditions, these mineral-mediated protection mechanisms may be altered, potentially affecting the permafrost carbon-climate feedback.

Synthetic Biology↗

Single shot cathode transverse momentum imaging in high brightness photoinjectors

In state of the art photoinjector electron sources, thermal emittance from photoemission dominates the final injector emittance. Therefore, low thermal emittance cathode developments and diagnostics are very important. Conventional thermal emittance measurements for the high gradient gun are time-consuming and thus thermal emittance is not measured as frequently as quantum efficiency during the lifetime of photocathodes, although both are important properties for the photoinjector optimizations. In this paper, a single shot measurement of photoemission transverse momentum, i.e., thermal emittance per rms laser spot size, is proposed for photocathode rf guns. By tuning the gun solenoid focusing, the electrons’ transverse momenta at the cathode are imaged to a downstream screen, which enables a single shot measurement of both the rms value and the detailed spectra of the photoelectrons’ transverse momenta. Both simulations and proof of principle experiments are reported.

43 PARTICLE ACCELERATORS↗

High-precision scale setting with the Ω-baryon mass and gradient flow

The gradient-flow scale 𝑤 0 in lattice QCD is determined using the mass of the Ω − baryon to set the physical scale. Nine ensembles using the highly improved staggered quark (HISQ) action with lattice spacings of 0.15 fm down to 0.04 fm are used, seven of which have nearly physical light-quark masses. Electromagnetic corrections to the Ω − mass are defined in order to compute a pure-QCD Ω mass. The final result is 𝑤 0 = 0.17187⁢(68) fm, corresponding to a relative uncertainty of 0.40% and a central value in good agreement with previous calculations in the literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Conductivity-Driven Origin of the Limiting Current in Concentrated Electrolytes

Next-generation electrolyte materials are hindered by their ability to support high currents essential for fast-charge and high-power battery applications. The maximum current supported by an electrolyte, the limiting current, is dictated by the formation of concentration gradients across the electrolyte under an electric field. Most of the literature attributes the onset of the limiting current in concentrated electrolytes to the salt concentration at the positive electrode approaching the solubility limit. Here, in this study, we leverage operando X-ray transmission imaging to measure spatiotemporal salt concentration profiles of a polymer electrolyte in a lithium–indium symmetric cell at a current exceeding the limiting current. The measurement of concentration profiles enables mapping the spatiotemporal electric potential, which comprises an ohmic contribution, governed by conductivity, and an overpotential related to maintaining concentration gradients. We find that a precipitous drop in conductivity at the positive electrode drives the divergence of electric potential, rather than a thermodynamic solubility limit.

Abdo, Emily E. [University of California, Berkeley↗

Explainable artificial intelligence relates perovskite luminescence images to current-voltage metrics

As the demand for low-cost, high-efficiency solar energy technologies grows, metal halide perovskite (MHP) solar cells have emerged as a promising candidate for next-generation photovoltaics due to their high power conversion efficiencies. However, their poor durability and issues with manufacturing consistency remain significant barriers to commercialization. In this work, we develop deep learning models to support materials characterization and provide insight into features and processes influencing performance. The models are trained using transfer learning of a pretrained model to predict relevant current-voltage (IV) metrics based on different combinations of input electroluminescence (EL) and photoluminescence (PL) images of MHP devices. We examine which image types are most informative in accurately predicting different IV metrics. Additionally, we use explainable artificial intelligence (XAI) techniques to provide insights into specific spatial features in the devices that drive differences in performance. We find that stabilized luminescence images (e.g. those collected after biasing the devices for at least 1 min) are better for predicting metrics of open-circuit voltage (by PL) and short-circuit current (by PL with EL), but that predicting fill factor and overall power output may use the time-evolution of EL images. Based on attribution masks generated by integrated gradients for each device performance metric, we further suggest different loss mechanisms associated with categories of large and small spatial defects. Overall, this case study highlights the potential applicability of XAI methodology for streamlining MHP device analysis and accelerating detailed understanding of the relationships between spatial defects and impacts on performance.

14 SOLAR ENERGY↗

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

The high computational scaling with the basis set size and the number of correlated electrons is a bottleneck limiting applications of coupled cluster algorithms, in particular for calculations based on two- or four-component relativistic Hamiltonians, which often employ uncontracted basis sets. This problem may be alleviated by replacing canonical Hartree–Fock virtual orbitals by natural orbitals (NOs). Here, in this paper, we describe the implementation of a module for generating NOs for correlated wavefunctions and, in particular, second order Møller–Plesset perturbation frozen natural orbitals (MP2FNOs) as a component of our novel implementation of relativistic coupled cluster theory for massively parallel architectures [Pototschnig et al. J. Chem. Theory Comput. 17, 5509, (2021)]. Our implementation can manipulate complex or quaternion density matrices, thus allowing for the generation of both Kramers-restricted and Kramers-unrestricted MP2FNOs. Furthermore, NOs are re-expressed in the parent atomic orbital (AO) basis, allowing for generating coupled cluster singles and doubles NOs in the AO basis for further analysis. By investigating the truncation errors of MP2FNOs for both the correlation energy and molecular properties—electric field gradients at the nuclei, electric dipole and quadrupole moments for hydrogen halides HX (X = F–Ts), and parity-violating energy differences for H 2 Z 2 (Z = O–Se)—we find MP2FNOs accelerate the convergence of the correlation energy in a roughly uniform manner across the Periodic Table. It is possible to obtain reliable estimates for both energies and the molecular properties considered with virtual molecular orbital spaces truncated to about half the size of the full spaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Test Results of the First Two Full-Length Quadrupole Magnets for the LHC Hi Lumi Upgrade

The future high luminosity (Hi-Lumi) upgrade of the Large Hadron Collider (LHC) at CERN will include eight (plus two spares) 8.4 m-long cryostatted cold masses which will be components of the triplets for two LHC insertion regions. Each cold mass will consist of two 4.2 m long Nb 3 Sn high gradient quadrupole magnets, designated MQXFA, with aperture 150 mm and operating gradient 132.6 T/m, for a total of twenty magnets. Before assembling and testing the final cold masses at Fermilab, the twenty component quadrupoles will be tested first at the ver-tical superconducting magnet test facility of the Superconducting Magnet Division at Brookhaven National Laboratory (BNL), in superfluid He at 1.9 K and to 18.0 kA, to meet LHC operational requirements. The first two full-length prototype quadrupole magnets, MQXFAP1 and MQXFAP2, have been tested at BNL. This paper reports on the quench test and training results of these magnets, and also the retest of the first prototype, rebuilt and designated as MQXFAP1b. We note the test results of these magnets will be important for validating the MQXFA design.

43 PARTICLE ACCELERATORS↗

Learning with Delayed Rewards—A Case Study on Inverse Defect Design in 2D Materials

Defect dynamics in materials are of central importance to a broad range of technologies from catalysis to energy storage systems to microelectronics. Material functionality depends strongly on the nature and organization of defects-their arrangements often involve intermediate or transient states that present a high barrier for transformation. The lack of knowledge of these intermediate states and the presence of this energy barrier presents a serious challenge for inverse defect design, especially for gradient-based approaches. Here, we present a reinforcement learning (RL) [Monte Carlo Tree Search (MCTS)] based on delayed rewards that allow for efficient search of the defect configurational space and allows us to identify optimal defect arrangements in low-dimensional materials. Using a representative case of two-dimensional MoS 2 , we demonstrate that the use of delayed rewards allows us to efficiently sample the defect configurational space and overcome the energy barrier for a wide range of defect concentrations (from 1.5 to 8% S vacancies)-the system evolves from an initial randomly distributed S vacancies to one with extended S line defects consistent with previous experimental studies. Detailed analysis in the feature space allows us to identify the optimal pathways for this defect transformation and arrangement. Comparison with other global optimization schemes like genetic algorithms suggests that the MCTS with delayed rewards takes fewer evaluations and arrives at a better quality of the solution. The implications of the various sampled defect configurations on the 2H to 1T phase transitions in MoS 2 are discussed. In this study, we introduce a RL strategy employing delayed rewards that can accelerate the inverse design of defects in materials for achieving targeted functionality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗