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At least 991 records · Page 55

PIP-II LLRF Master Oscillator and Precision Reference Line - Station Level Design and Testing

The PIP-II superconducting linac at Fermilab requires a highly stable RF Reference Line to maintain phase syn- chronization throughout the accelerator. Temperature- induced changes in the electrical length of long coaxial cables can introduce phase drift and measurement errors. The reference-line architecture mitigates these effects by phase averaging the forward and reflected RF signals, while a phase-locked loop anchors the system to the mas- ter oscillator. This work focuses on the characterization, validation, and mechanical integration of station-level RF assemblies using CAD modeling, vector network analyzer measurements, and spectrum analyzer testing. PID-controlled thermal plates will stabilize critical RF components and further reduce temperature-dependent phase and amplitude variations. These methods sup- port repeatable, standardized designs that can be reliably integrated across the different reference-line stations.

Mosher, Alexander [U. Illinois, Chicago]

Effect of iodides on thermal behavior and phase partitioning in LiCl-KCl

Liquid-fueled molten salt reactors (MSRs) are designed to operate with fissile materials and, ultimately, fission products dissolved in the primary molten salt coolant. Understanding the speciation and transport of iodine—a high-yield fission product—is essential because this element’s accidental release poses significant environmental concerns due to its capacity to be readily absorbed by the human thyroid gland. Here, we report the impact of iodide species (LiI and KI) on phase transitions, phase distribution, and phase stability in LiCl–KCl-eutectic salt mixtures. The study employed a combination of computational and experimental techniques, including thermodynamic FactSage calculations, differential scanning calorimetry, and high-temperature X-ray diffraction. The results indicate that the presence of iodide (10–25 wt%) significantly alters the melting behavior of the LiCl–KCleutectic system. Adding 10 wt% LiI has a more-pronounced effect than 10 wt% KI, as LiI converts to KI, leading to formation of LiCl, thereby, altering the LiCl-KCl ratio which significantly affects the melting temperature of the mixture. Furthermore, the evolution of crystalline structure, solid-fraction composition, and the dynamics of mixed-halide solid–liquid partitioning as a function of temperature indicate the potential for selective iodide separation from chloride-salt mixtures via solid–liquid separation techniques. Overall, the presented findings provide valuable insights that are beneficial for the design and operation of MSRs, as well as for the safe handling and effective processing of used nuclear fuel using advanced pyrochemical techniques.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS

The Energy Exascale Earth System Model Version 3: 1. Overview of the Atmospheric Component

This paper describes the atmospheric component of the US Department of Energy's Energy Exascale Earth System Model (E3SM) version 3. Significant updates have been made to the atmospheric physics compared to earlier versions. Specifically, interactive gas chemistry has been implemented, along with improved representations of aerosols and dust emissions. A new stratiform cloud microphysics scheme more physically treats ice processes and aerosol‐cloud interactions. The deep convection parameterization has been largely improved with sophisticated microphysics for convective clouds, making model convection sensitive to large‐scale dynamics, and incorporating the dynamical and physical effects of organized mesoscale convection. Improvements in aerosol wet removal processes and parameter re‐tuning of key aerosol and cloud processes have improved model aerosol radiative forcing. The model's vertical resolution has increased from 72 to 80 layers with the extra eight layers added in the lower stratosphere to better simulate the Quasi‐Biennial Oscillation. These improvements have enhanced E3SM's capability to couple aerosol, chemistry, and biogeochemistry and reduced some long‐standing biases in simulating tropical variability. Compared to its predecessors, the model shows a much stronger signal for the Madden‐Julian Oscillation, Kelvin waves, mixed Rossby‐gravity waves, and eastward inertia‐gravity waves. Aerosol radiative forcing has been considerably reduced and is now better aligned with community best estimates, leading to significantly improved skill in simulating historical temperature records. Its simulated mean‐state climate is largely comparable to E3SMv2, but with some notable degradation in shortwave cloud radiative effect, precipitable water, and surface wind stress, which will be addressed in future updates.

54 ENVIRONMENTAL SCIENCES

A high power, low temperature molten sodium battery

Low temperature molten sodium batteries promise low-cost, grid-scale energy storage using earth-abundant materials. To be economically viable, they must demonstrate high current (power) at relevant discharge times. Here a low temperature (135 °C) molten sodium battery with a NaI–AlCl 3 molten salt catholyte and NaSICON separator is explored, minimizing cell ohmic resistances and avoiding precipitation reactions in the molten salt catholyte. Operating currents were increased by as much as 100× compared to the energy-dense baseline design (197 Wh kg −1 and 248 mAh cm −2 ). Cells were cycled 100 times at 50 mA cm −2 (150 mW cm −2 ), averaging 99.8% coulombic efficiency and 79.7% energy efficiency for 30% of the theoretical capacity. Charging currents up to 250 mA cm −2 (1070 mW cm −2 ) are demonstrated for 10% of the theoretical capacity. Toward extending the accessible capacity in these high current systems, the volume ratio of catholyte molten salt to a graphite felt current collector was varied, altering (1) the local current density in the graphite felt and (2) the discharge time at a fixed current density. Optimizing the catholyte : felt ratio dramatically increased capacity utilization to 60% (102 mAh cm −2 ) at 50 mA cm −2 (150 mW cm −2 ) charge and 10 mA cm −2 discharge. This catholyte : felt ratio of 1.4 significantly decreased the cell impedance, minimizing electrode blocking effects seen previously in NaI–AlCl 3 catholytes. Together, these high areal loadings and impressive power outputs demonstrate how low temperature molten sodium batteries can compete with commercialized sodium systems operating at more than twice the temperature.

NaSICON

Template‐Directed Growth of Palladium Nanoparticles in Holey Single‐Layer Graphene for High‐Performance Room‐Temperature Hydrogen Sensing

Holey graphene (HG), formed by introducing nanoscale perforations into graphene sheets, combines the structural advantages of continuous sp 2 conjugation with the beneficial effects of high surface area and enhanced chemical reactivity associated with nanoscopic holes. Conventional HG fabrication methods often rely on harsh oxidative treatments that compromise graphene's intrinsic electronic properties by disrupting its sp 2 conjugation. A new approach is introduced to fabricate HG directly from single-layer graphene (SLG), using two-dimensional covalent organic frameworks (COFs) as a template followed by controlled oxygen plasma etching. This method preserves the integrity of the SLG's sp 2 network while producing well-defined holes with an average diameter of 2.7 nm. These hole edges act as reactive sites that facilitate the confined, autoreductive growth of palladium nanoparticles (PdNPs) without external reducing agents. The confined hole geometry prevents NP agglomeration and ensures a uniform size distribution. The resulting Pd@HG hybrid exhibits exceptional chemiresistive hydrogen sensing characteristics, including ultrahigh sensitivity, low detection limits, rapid response and recovery, and long-term stability under both dry and humid conditions. Mechanistic investigations reveal a two-step sensing process involving surface redox interactions and hydrogen absorption into the PdNP lattices. This strategy presents a scalable platform for integrating metal NPs within conductive carbon frameworks for advanced sensing applications.

chemical vapor deposition

Effect of Surface Passivation of CZTS Semiconductor Detector on Leakage Current

Cadmium Zinc Telluride Selenide (CdZnTeSe or CZTS)has shown high crystal quality for room-temperature gamma ray and X-ray detection applications compared to Cadmium Zinc Telluride (CdZnTe or CZT) [1,2]. Current applications of CZT include medical imaging, homeland security, and X-ray and gamma ray astronomy [3]. CZST has similar potential applications

Kangethe, Anthony [Morgan State Univ., Baltimore,

Towards Thermomechanical Processing of Alloy 709: Progress in Defining High-Temperature Deformation-Recrystallization "Space"

The Advanced Reactor Technologies (ART) Program has established a multi-year plan to develop Alloy 709 advanced stainless steel, generate the data package and develop material-specific design parameters in qualifying it as a new structural material for Class A construction in the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code, Section III, Division 5, High Temperature Reactors (ASME 2025). In collaboration with material vendors, the Advanced Materials Development activities under ART have successfully scaled the Alloy 709 plate form production from a laboratory heat of 500 pounds to commercial heats totaling 133,000 pounds of Alloy 709 plate fabricated from three heats. The goal of the overall Alloy 709 development program is to establish the necessary microstructural and mechanical properties relationship for Alloy 709 to ultimately develop fabrication parameters for other product forms such as bars, pipes, and forgings using the available ART Alloy 709 materials. This study will enable its deployment in the industry as an advanced construction material for high-temperature components. The objective of this Alloy 709 development work in FY 2025 is to experimentally determine the high-temperature deformation-recrystallization response of the Alloy 709 heats and to experimentally generate true stress-true strain data for Alloy 709 using the available commercial heat plate materials. Integral to this work is the previous characterization of the as-rolled materials and the determination of an effective solution-annealing process, which was reported in Y. Wang et al., 2023, and the evaluation of the effect of controlled cooling on the resultant precipitation in these commercial heats. This report summarizes and builds on the results of the previous reports to assess the high-temperature deformation behavior as a function of deformation temperature, strain and strain rate using commercial Alloy 709 heat 58776-3RB fabricated by G. O. Carlson and heat 529900-02 fabricated by Allegheny Technologies Incorporated (ATI) Specialty Rolled Products.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Dynamics of Radiation Damage Buildup in Ultrathin Hexagonal Boron Nitride Films under Ion Bombardment

Two-dimensional hexagonal boron nitride (hBN) is attractive for several emerging applications. Ion bombardment can be used to modify the hBN properties. However, the understanding of radiation damage buildup in hBN remains limited. Here, we investigate the effects of the dose rate and ion mass on radiation damage buildup by studying 40 nm-thick hBN films bombarded at room temperature with 500 keV 4 He, 15 N, 40 Ar, and 129 Xe ions and comparing with results for ion bombardment of polycrystalline hBN ceramics. Raman spectroscopy is used to quantify damage buildup, and transmission electron microscopy is used for microstructural analysis. Experiments are complemented by molecular dynamics simulations of the formation and evolution of point defects. Lighter ions are found to be more efficient at disordering hBN than heavier ions. This observation points to a critical role of intracascade defect processes. In contrast, a negligible dose rate effect observed suggests limited intercascade defect dynamic annealing processes for these irradiation conditions. These findings provide a fundamental basis for hBN defect engineering.

2D materials

Optimization of direct air capture processes using reactive transport models of adsorption-desorption cycles

In this study, we develop and implement a reactive transport model in COMSOL Multiphysics® to address the challenges of direct air carbon capture. The model is validated against experimental data and used to simulate the cyclic steady state of the adsorption-desorption process. The optimization of this model is achieved through advanced trust-region methods integrated with Gaussian Processes. Key decision variables, including adsorption and desorption times, desorption temperature and pressure, input velocity, bed porosity, column length, and radius were optimized to minimize the capture cost. After optimization, a sensitivity analysis revealed the complex interplay between the decision variables and their effect on the specific energy and cost of removing the CO 2 . We optimized the capture cost while taking into account the trade-off between energy consumption and productivity. The resulting minimum capture cost was determined to be 265.2 $/t-CO 2 , which aligns with expected values reported in the literature. Numerical results suggest the effectiveness of the optimization strategies applied, and underscore the importance of simultaneous decision variable selection in improving the performance in direct air capture processes. We also extend the modeling approach to a 2D axisymmetric model to better visualize CO₂ uptake and temperature profiles, revealing significant radial gradients during the regeneration step. As a main drawback, this enhanced model comes with a computational cost approximately 40 times higher than that of the 1D model.

Adsorption-desorption process

Electron Correlation and High-Temperature Superconductivity

Strong electron correlation plays a central role in the high-temperature superconductivity (HTSC) of cuprates. However, to date, research has focused only on its role in spin dynamics and related effects, even though it is becoming increasingly clear that spin alone may not be sufficient to create HTSC. Here, we discuss a possible role of electron correlation in the Bose–Einstein condensation (BEC) of Cooper pairs. Recently, we succeeded in observing dynamic electron correlation via inelastic X-ray scattering through results presented in real space. We discovered that electron correlations are strongly modified in the plasmon, proving that electron dynamics significantly affect electron correlation. Earlier, we found that in 4 He, the atom–atom distance in the BE condensate is 10% longer than that in the non-condensate. These results suggest the possibility that the reduction in electron-repulsion energy upon BEC is driving T c to high values. Thus, electron correlation itself could be the origin of the HTSC phenomenon.

Bose–Einstein condensation

Investigation of acoustic waves under subsurface conditions to improve the predictions of rock mechanical properties and natural fracture characteristics

Mechanical properties and natural fracture characteristics are critical to investigate for subsurface engineering applications, including carbon storage, well drilling, and stimulation, as they govern rock stability, fluid flow, and mechanical behavior under stress. This dissertation integrates experimental and machine learning approaches to enhance the prediction and understanding of these properties by analyzing acoustic wave behavior under varied subsurface conditions. First, the influence of temperature, pore pressure, and supercritical CO2 (scCO2) saturation on poroelastic properties is examined using Gray Berea sandstone samples. The results show that temperature and pore pressure significantly affect the bulk modulus and Biot’s coefficient, while scCO2 saturation impacts rock compressibility, informing strategies for effective geological carbon storage. The study extends this understanding by experimentally evaluating the impact of reservoir depletion on the dynamic mechanical properties of the emerging Caney shale in South Oklahoma with the employment of unsupervised machine learning to predict static mechanical properties across the Caney shale. Integrating petrophysical data and chemostratigraphy, the workflow—featuring K-means clustering, principal component analysis (PCA), and inverse distance weighting (IDW)—improves stratigraphic characterization and the estimation of static-to-dynamic modulus ratios, which is vital for optimizing drilling and stimulation strategies. Finally, the work explores how natural fracture characteristics in shale influence acoustic waveforms and shear wave splitting (SWS) analysis. Experimental data on fractured samples under different stress and temperature conditions, combined with machine learning models such as K-nearest neighbors (KNN) and extreme gradient boosting (XGBoost), reveal key fracture properties impacting SWS and wave propagation. Together, these studies provide a comprehensive framework for linking acoustic wave behavior with rock properties, advancing the methods for monitoring and predicting geomechanical changes. The insights offered valuable implications for safer, more efficient CO2 injection, hydrocarbon extraction, and subsurface management.

Elkholy, Sherif

Towards a theoretical understanding of excitonic properties of phthalocyanine thin films. I. Low-temperature exciton absorption spectra

Phthalocyanine (Pc)-based molecular thin films have emerged in recent years as a promising class of organic semiconductor materials for optoelectronic applications owing to their long exciton coherence length and fast exciton diffusion. However, the dependence of their exciton properties on the dimensionality and thermodynamic conditions, presence of metal ions, and effects of chemical modifications to the PC systems is not yet fully understood. As a first step towards a more comprehensive theoretical understanding of the excitonic properties of Pc thin films, we model their low-temperature exciton absorption spectra by employing the Frenkel Hamiltonian. The latter is derived from quantum-chemical estimates of site energies and exciton–exciton couplings. The predicted exciton absorption spectra of octabutoxy phthalocyanine (H 2 OBPc) is found to be strongly dependent on the dimensionality of the model as well as the distance cutoff for including the monomer–monomer exciton coupling. We also caution that the widely used dipole–dipole approximation could substantially overestimate the excitonic coupling between different monomers compared to a more accurate evaluation using the respective transition densities.

36 MATERIALS SCIENCE

Laser Powder Bed Fusion Additive Manufacture Nb1Zr Development

Next generation fission and fusion nuclear reactors require materials that can withstand operating temperatures greater than 500 °C, neutron irradiation doses of up to 200 displacements per atom (dpa), and potentially corrosive coolants such as the alkali liquid metals sodium, lithium, and NaK (Na33K eutectic alloy). Refractory alloys, such as Nb1Zr (Nb-1wt%Zr) and Molybdenum alloy TZM (Mo-0.5wt%Ti-0.08wt%Zr) have been traditionally considered viable candidates for advanced fission and fusion reactor concepts. However, it is relatively difficult to generate complex geometries of interest from these alloys using traditional manufacturing methods. In addition, there needs to be a concentrated effort to address refractory metal challenges at elevated temperature operation. In order to generate complex geometries of interest, modern manufacturing techniques are considered to increase the technological readiness level (TRL), cost-effectiveness, and schedule savings. This work focused on the continued development of laser powder bed fusion (L-PBF) additive manufacturing (AM) to improve both design flexibility, evaluate microstructure and properties, and ultimately accelerate the TRL and qualification of these processes and alloys for components to potentially be put into service. Niobium alloy Nb1Zr was identified through a down-selection process outlined in previous reports as a candidate to develop in L-PBF AM. Historically, Nb1Zr had been explored for high temperature fast spectrum fission reactors for both terrestrial and space applications. Molybdenum alloy TZM has also been considered for these reactor concepts due to exceptional high-temperature strength, creep resistance, and stability under irradiation. L-PBF AM of TZM has previously been investigated at LANL under the Microreactor program, NASA, ORNL, and in academia. However, due to the crack prone nature of TZM, L-PBF AM of TZM resulted in significant microcracking and additional development is required to pursue viable maturation. Other AM methods have been found to be more successful in printing TZM, and those alternatives approaches are discussed in this effort. The efforts detailed in this report focused on continued development of Nb1Zr through L-PBF and development of TZM via L-PBF and electron powder bed fusion (E-PBF). The objective of this work was to further the development of these AM techniques for the chosen refractory alloys, elucidating and addressing associated challenges through characterization of several demonstration builds. At LANL, Nb1Zr builds were completed using an EOS M290 and M400 machines, and a refractory alloy-dedicated L-PBF system, the Xact Metal XM200G, was installed. The XM200G primary purpose was to do the Nb1Zr parameter development process; however, due to difficulties associated with the machine installation and qualification process, it was decided to pivot development to the larger M400 and M290 machines. Although the supply of Nb1Zr powder was limited, it was sufficient to generate sub-scale metallographic specimens for the purpose of parameter development. This was first accomplished on the EOS M400 then the M290 due to machine schedule availability. Further development of TZM has been initiated at the University of Texas El Paso (UTEP) under contract with LANL to use both a heated build envelope L-PBF machine and E-PBF machine that have been found in the literature to mitigate microcracking. UTEP was provided with TZM powder and build plates to support parallel TZM parameter development across both machines. As part of the contract, UTEP will also be conducting microstructural characterization once optimized process parameters have been identified. The optimized process parameters for each machine will be used to generate a series of metallographic, mechanical, and surface finish specimens for subsequent characterization and testing. In the next section, we provide a detailed discussion of the methodology used for investigating the feasibility of leveraging these alloys for use in advanced reactor applications.

36 MATERIALS SCIENCE

Chromium enhances the mechanical performance of 3d transition metal high entropy alloys

A comprehensive examination of the compositional effects on the deformation behavior of high entropy alloys (HEAs) was conducted through nanoindentation, indentation creep, and stress relaxation experiments at ambient temperature. The alloys investigated included NiCoFe, NiCoCr, NiCoCrFe, and NiCoCrFeMn, all of which underwent identical thermomechanical processing. From the experimental results, NiCoCr exhibited the highest maximum shear stress for dislocation nucleation (13 GPa) and nanoindentation hardness (3.8 GPa) among the alloys tested. It also showed the lowest stress sensitivity (0.02) and activation volume (3–4 b 3 ) under creep and stress relaxation conditions, indicative of its superior plastic flow properties. Density functional theory (DFT) calculations further revealed an uneven charge density and larger bonding-length variation in NiCoCr due to the presence of Cr, which increased lattice distortion, impeding dislocation movement. Furthermore, in this study, post-deformation microscopy using transmission electron microscopy (TEM) revealed a high density of stacking faults and twins in NiCoCr that effectively enhanced its creep strength. The results highlight the significance of specific elemental effects, particularly from Cr in this study, over configurational entropy effect (i.e., compositional complexity) in governing the deformation microstructure and mechanical properties of HEAs. Finally, these insights will be instrumental for the design and optimization of advanced alloys for load-bearing applications.

36 - MATERIALS SCIENCE

A Cellular Automaton Simulation for Predicting Phase Evolution in Solid-State Reactions

New computational tools for solid-state synthesis recipe design are needed in order to accelerate the experimental realization of novel functional materials proposed by high-throughput materials discovery workflows. This work contributes a cellular automaton simulation framework for predicting the time-dependent evolution of intermediate and product phases during solid-state reactions as a function of precursor choice and amount, reaction atmosphere, and heating profile. The simulation captures the effects of reactant particle spatial distribution, particle melting, and reaction atmosphere. Reaction rates based on rudimentary kinetics are estimated using density functional theory data from the Materials Project and machine learning estimators for the melting point and the vibrational entropy component of the Gibbs free energy. The resulting simulation framework allows for the prediction of the likely outcome of a reaction recipe before any experiments are performed. We analyze five experimental solid-state recipes for BaTiO 3 , CaZrN 2 , and YMnO 3 found in the literature to illustrate the performance of the model in capturing reaction selectivity and reaction pathways as a function of temperature and precursor choice. This simulation framework offers an easier way to optimize existing recipes, aid in the identification of intermediates, and design effective recipes for yet unrealized inorganic solids in silico .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Empirical thermophotovoltaic performance predictions and limits

Significant progress has been made in the field of thermophotovoltaics, with efficiency recently rising to over 40% due to improvements in cell design and material quality, higher emitter temperatures, and better spectral management. However, inconsistencies in trends for efficiency with semiconductor bandgap energy across various temperatures pose challenges in predicting optimal bandgaps or expected performance for different applications. To address these issues, here we present realistic performance predictions for various types of single-junction cells over a broad range of emitter temperatures using an empirical model based on past cell measurements. Our model is validated using data from different authors with various bandgaps and emitter temperatures, and an excellent agreement is seen between the model and the experimental data. Using our model, we show that in addition to spectral losses, it is important to consider practical electrical losses associated with series resistance and cell quality to avoid overestimation of system efficiency. Here, we also show the effect of modifying various system parameters such as bandgap, above and below-bandgap reflectance, saturation current, and series resistance on the efficiency and power density of thermophotovoltaics at different temperatures. Finally, we predict the bandgap energies for best performance over a range of emitter temperatures for different cell material qualities.

14 SOLAR ENERGY

Evaluating the Effects of Anode Porous Transport Layer on the Performance and Durability of Anion Exchange Membrane Electrolyzers

As anion exchange membrane systems have emerged as a competitive low temperature electrolysis technology, research has expanded to other components and device integration. In this study, nickel (Ni) and stainless steel (SS)-based porous transport layers (PTLs) are investigated in membrane electrode assemblies (MEAs). Compared to MEAs using Ni, the SS PTL shows higher performance due to less kinetics and residual loss and possibly due to a combination of iron mobility improving oxygen evolution reactivity and electron conduction pathways, as well as higher porosity increasing site access. Voltage decay rates of approximately 144 and 115 μV/h, respectively, for the Ni and SS PTLs are found, although the long-term durability and lifetime implications are convoluted. Voltage breakdown analysis confirms that both PTLs saw significant increases in residual loss possibly due to catalyst/PTL property changes that affected electronic, ionic, and mass transport pathways. For the Ni PTL, a higher proportion of the losses were due to cell kinetics; comparatively, more of the SS PTL losses were due to increases in the high frequency resistance. The experimental findings presented here provide insights on the impact of the PTL materials and their properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Effect of radial pressure corrugations and profile shearing on turbulence in Fusion plasmas

Microturbulence can produce stationary fine-scale radial corrugations on the plasma density and temperature gradients in magnetic confinement fusion devices. We show that these structures play a significant role in regulating turbulent transport. We focus on the pedestal, studying electron-temperature-gradient (ETG) mode destabilisation and saturation in the presence of radial corrugations on the electron temperature gradient that could result from microtearing turbulence. A linear dispersion relation is derived for a shearless slab case, which indicates that in the presence of a sinusoidal background corrugation, each ETG mode splits into three distinct eigenvalues, with one being the original, one being more unstable and one being less unstable. However, despite the presence of more unstable linear modes, nonlinear gyrokinetic simulations of ETG with corrugated background electron temperature show a reduction of fluxes. Our investigation reveals a radial variation of the phase velocity of the modes that is proportional to the diamagnetic drift velocity and the local pressure gradient. The associated profile shearing breaks the turbulent eddies apart, reducing the transport level. This profile shearing resulting from fine-scale pressure corrugations could be a ubiquitous turbulence saturation mechanism not just in Fusion plasmas, but in Astrophysics and other areas.

FOS: Physical sciences