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At least 775 records · Page 43

Monte Carlo simulation to study the effect of molecular spin state on the spatio-temporal evolution of equilibrium magnetic properties of magnetic tunnel junction based molecular spintronics devices

With a variable spin state, paramagnetic molecules can affect the impact of magnetic exchange coupling strength between two ferromagnetic electrodes. Our magnetic tunnel junction based molecular spintronics devices (MTJMSD) were successful in connecting paramagnetic single molecular magnet (SMM) between two ferromagnetic electrodes. Isolated SMM exhibited a wide range of spin states. However, it was extremely challenging to identify the SMM spin state when connected to the ferromagnetic electrodes. Our prior experimental and Monte Carlo Simulations (MCS) studies showed that paramagnetic molecules produced unprecedented strong antiferromagnetic coupling between two ferromagnets at room temperature. The overall antiferromagnetic coupling occurred when a paramagnetic SMM made antiferromagnetic coupling to the first electrode and ferromagnetic coupling to the second ferromagnetic electrode. This paper studies the impact of variable molecular spin states of the SMMs, producing strong antiferromagnetic coupling between the ferromagnetic electrodes of MTJMSD. The MTJMSD used in this study was represented by an 11 x 50 x 50 Ising model, with 11 being the thickness of the MTJMSD and 5 x 10 x 50 being each electrode’s size. We employed a continuous MCS algorithm to investigate SMM’s spin state’s impact as a function of molecular exchange coupling strength and thermal energy.

36 MATERIALS SCIENCE↗

Anomalies in the pseudogap phase of the cuprates: Competing ground states and the role of umklapp scattering

Over the past two decades, improvements in computational algorithms have shown a curious property of the two-dimensional Hubbard model (and related theories) with hole doping: the presence of close-in-energy competing ground states that display very different physical properties. Firstly, there is a complicated state exhibiting intertwined spin, charge, and pair density wave orders. We call this 'type A'. In contrast, there is a uniform d-wave superconducting state that we denote as 'type B'. We advocate, with the support of both microscopic theoretical calculations and experimental data, dividing the high-temperature cuprate superconductors into two corresponding families, whose properties reflect either the type A or type B ground states at low temperatures. We review the anomalous properties of the pseudogap phase that led us to this picture, and present a modern perspective on the role that umklapp scattering plays in these phenomena in the type B materials. This reveals a consistent framework that has emerged over the last decade, in which Mott correlations at weak coupling drive the formation of the pseudogap. We discuss this development, recent theory and experiments, and open issues.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A data-driven global soil heterotrophic respiration dataset and the drivers of its inter-annual variability

Soil heterotrophic respiration (SHR), one of the primary carbon fluxes from terrestrial ecosystems to the atmosphere, is important for carbon-climate feedbacks because of its sensitivity to available litter and soil carbon, climatic conditions, and nutrient availability. However, until recently limited SHR data were available, and most published global SHR estimates have either a short time span, coarse spatial resolution, or reply on overly-simple model formulations. To better understand and quantify the global distribution of SHR and its sensitivity to climate variability, we produced a new global SHR dataset using Random Forest algorithms, up-scaling 455 point data from the Global Soil Respiration Database (SRDB 4.0) with gridded fields of climatic, edaphic and productivity as explanatory variables. We estimated a global total SHR of 46.8 Pg C yr-1 over 1985-2013 (95% confidence interval: 38.6-56.3 Pg C yr-1), with a significant increasing trend of 0.03 Pg C yr-2 during this period. We found that the choice of soil moisture datasets contributes more to the difference among these data-driven SHR members rather than that of productivity, temperature and precipitation data sources. We also analyzed the influence of climatic variables on the inter-annual variability (IAV) of our SHR product. Water availability was the dominant driver of IAV at global scales, although the inferred sensitivity depends on the choice of the soil moisture gridded dataset. At the ecosystem scale, temperature strongly controls the IAV of SHR in tropical forests, while water availability dominates in extra-tropical forest and semi-arid regions. Our machine-learning gridded SHR dataset and outputs from process-based land surface models (TRENDYv6) show agreement for a strong association between water variability and SHR IAV at the global scale, but the two approaches lead to different temporal trend globally and different controlling variables for IAV at the ecosystem scale. Our study provides evidence for the pervasive and important role of water availability in driving SHR, indicating both a direct effect limiting decomposition rates and an indirect effect through the amount of fresh organic matter made available to SHR from productivity. In consideration of potential limitations and uncertainties remaining in our data-driven SHR datasets, we call for a more scientifically designed observation network for SHR, more observation data compilation, and increased use of deep learning methods making maximum use of observation data in hand. This will benefit process-based models, and improve our understanding of SHR response to future anomalous environmental conditions.

Yao, Yitong↗

Programmable simulations of molecules and materials with reconfigurable quantum processors

Simulations of quantum chemistry and quantum materials are believed to be among the most important applications of quantum information processors. However, realizing practical quantum advantage for such problems is challenging because of the prohibitive computational cost of programming typical problems into quantum hardware. Here we introduce a simulation framework for strongly correlated quantum systems represented by model spin Hamiltonians that uses reconfigurable qubit architectures to simulate real-time dynamics in a programmable way. Our approach also introduces an algorithm for extracting chemically relevant spectral properties via classical co-processing of quantum measurement results. We develop a digital–analogue simulation toolbox for efficient Hamiltonian time evolution using digital Floquet engineering and hardware-optimized multi-qubit operations to accurately realize complex spin–spin interactions. As an example, we propose an implementation based on Rydberg atom arrays. In addition, we show how detailed spectral information can be extracted from the dynamics through snapshot measurements and single-ancilla control, enabling the evaluation of excitation energies and finite-temperature susceptibilities from a single dataset. To illustrate the approach, we show how to use the method to compute key properties of a polynuclear transition-metal catalyst and two-dimensional magnetic materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

Reconstruction and analysis of exploding wire particle trajectories via automatic calibration of stereo images

Quantitative understanding of the physics of dust or granular matter transport significantly impacts several aspects of burning plasma science and technology. Here, this work takes machine vision techniques popular in robotics and self-driving cars and applies them to identification and analysis of microparticles generated from exploding wires. Using only the image frames and knowledge of the intrinsic properties of the cameras, a Python code was written to identify the particles, automatically calibrate the relative image positions, and extract trajectory data. After identifying approximately 50 particles based on the timing of secondary particle explosions, the eight point and random sample consensus algorithms were used to determine the geometric correlation between the cameras. Over 100 particle matches were found between the two camera views. These correlated trajectories were used in subsequent 3D track reconstruction and analysis of the physics behind the particle motion. The 3D reconstruction resulted in accurate positioning of the particles with respect to the experimental setup. The particle motion was consistent with the effects of a 1 g gravitational field modified by drag forces. Lastly, the methods and analyses presented here can be used in many facets of high temperature plasma diagnostics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Measuring the thermal and ionization state of the low- z IGM using likelihood free inference

ABSTRACT We present a new approach to measure the power-law temperature density relationship $T=T_0 (\rho/ \bar{\rho })^{\gamma -1}$ and the UV background photoionization rate $\Gamma _{{{{\rm H\, {\small I}}}}{}}$ of the intergalactic medium (IGM) based on the Voigt profile decomposition of the Ly α forest into a set of discrete absorption lines with Doppler parameter b and the neutral hydrogen column density $N_{\rm H\, {\small I}}$. Previous work demonstrated that the shape of the $b-N_{{{{\rm H\, {\small I}}}}{}}$ distribution is sensitive to the IGM thermal parameters T0 and γ, whereas our new inference algorithm also takes into account the normalization of the distribution, i.e. the line-density dN/dz, and we demonstrate that precise constraints can also be obtained on $\Gamma _{{{{\rm H\, {\small I}}}}{}}$. We use density-estimation likelihood-free inference (DELFI) to emulate the dependence of the $b-N_{{{{\rm H\, {\small I}}}}{}}$ distribution on IGM parameters trained on an ensemble of 624 nyx hydrodynamical simulations at z = 0.1, which we combine with a Gaussian process emulator of the normalization. To demonstrate the efficacy of this approach, we generate hundreds of realizations of realistic mock HST/COS data sets, each comprising 34 quasar sightlines, and forward model the noise and resolution to match the real data. We use this large ensemble of mocks to extensively test our inference and empirically demonstrate that our posterior distributions are robust. Our analysis shows that by applying our new approach to existing Ly α forest spectra at z ≃ 0.1, one can measure the thermal and ionization state of the IGM with very high precision ($\sigma _{\log T_0} \sim 0.08$ dex, σγ ∼ 0.06, and $\sigma _{\log \Gamma _{{{{\rm H\, {\small I}}}}{}}} \sim 0.07$ dex).

79 ASTRONOMY AND ASTROPHYSICS↗

Potential Impacts of Assimilating All-sky Satellite Infrared Radiances on Convection-Permitting Analysis and Prediction of Tropical Convection

Geostationary infrared satellite observations are spatially dense [< 1/(20 km)2] and temporally frequent (< 1/hour). These suggest the possibility of using these observations to constrain sub-synoptic features over data sparse regions, such as tropical oceans. In this study, the potential impacts of assimilating water vapor channel brightness temperature (WV-BT) observations from the geostationary Meteorological Satellite 7 (Meteosat-7) on tropical convection analysis and prediction were systematically examined through a series of ensemble data assimilation experiments. WV-BT observations were assimilated hourly into convection-permitting ensembles using Penn State’s ensemble square root filter (EnSRF). Comparisons against independently observed Meteosat-7 window channel brightness temperature (Window-BT) show that the assimilation of WV-BT generally improved the intensities and locations of large-scale cloud patterns at spatial scales larger than 100 km. However, comparisons against independent soundings indicate that the EnSRF analysis produced a much stronger dry bias than the no data assimilation experiment. This strong dry bias is associated with the use of the simulated WV-BT from the prior mean during the EnSRF analysis step. A stochastic variant of the ensemble Kalman filter (NoMeanSF) is proposed. The NoMeanSF algorithm was able to assimilate the WV-BT without causing such a strong dry bias and the quality of the analyses’ horizontal cloud pattern is similar to EnSRF’s analyses. Finally, deterministic forecasts initiated from the NoMeanSF analyses possess better horizontal cloud patterns above 500 km than those of the EnSRF. These results suggest that it might be better to assimilate all-sky WV-BT through the NoMeanSF algorithm than EnSRF algorithm.

Chan, Man-Yau↗

Progress with the 5D full-F continuum gyrokinetic code COGENT

COGENT is an Eulerian gyrokinetic code being developed for edge plasma modelling. The code is distinguished by the use of a high-order finite-volume (conservative) discretization combined with mapped multi-block grid technology. Our recent work is focused on the development of a 5D full-F COGENT version.Anumerical algorithm utilizing locally a field-aligned multi-block coordinate system is implemented to facilitate simulations of highly anisotropic microturbulence in the presence of a strong magnetic shear. In this approach, the toroidal direction is divided into blocks such that,within each block, the cells are field-aligned and a non-matching (non-conformal) grid interface is allowed at the block boundaries. In this paper we report on details of the numerical implementation and present preliminary results of verification studies performed for the case of the ion temperature gradient (ITG) instability in a sheared toroidal annulus geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Euler equations and the Sod shock tube problem

The Euler equations are a subset of the magnetohydrodynamic (MHD) equations in the infinitely collisional, unmagnetized limit. MHD modeling is central to many areas of plasma physics, ranging from low-temperature glow discharges to inertial confinement fusion. An important aspect of the Euler equations is their ability to describe states with discontinuities, such as shock waves. A standard benchmark test for numerical implementation of the Euler equations is the Sod shock tube. In this test, the system is initialized at rest with a pressure and density discontinuity, which results in a shock wave traveling into the low-pressure region and a rarefaction wave traveling into the high-pressure region. Starting with the presentation of the Euler equations, a numerical algorithm is presented here to solve these equations in one dimension. This is followed by an overview of the Sod shock tube problem that includes the precise initial setup and the analytic solution. Finally, the analytic solution is compared with results from numerical simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

HPC-Enabled Optimization of High Temperature Heat Exchangers (CRADA Final Report)

This project was a collaborative effort between Lawrence Livermore National Security, LLC (LLNS) as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Materials Sciences, LLC, to develop a technology for design and optimization of heat exchangers using powerful desktop and laptop computers. The project was originally designated as a 12-month project, and consisted of 3# major tasks and the following 8# major deliverables: 1) CFD models of 3D heat exchangers based on existing and new geometry. 2) Validation against experimental data provided by MSC and published in the literature. 3) CFD models of 3D unit cells based on TPMS. 4) Surrogate models capable of delivering the gradients of the homogenized properties with respect to the parametrization. 5) 3D design methodology using TO algorithms. 6) Conventional reference and topology optimized designs. 7) 3D optimized designs stored in a 3D printer build format. 8) Verification of the improved performance. All of the deliverables for this project were successfully completed with two no-cost time extensions.

36 MATERIALS SCIENCE↗

HPC-Enabled Optimization of High Temperature Heat Exchangers (CRADA Final Report)

This project was a collaborative effort between Lawrence Livermore National Security, LLC (LLNS) as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Materials Sciences, LLC, to develop a technology for design and optimization of heat exchangers using powerful desktop and laptop computers. The project was originally designated as a 12-month project, and consisted of 3# major tasks and the following 8# major deliverables: 1) CFD models of 3D heat exchangers based on existing and new geometry. 2) Validation against experimental data provided by MSC and published in the literature. 3) CFD models of 3D unit cells based on TPMS. 4) Surrogate models capable of delivering the gradients of the homogenized properties with respect to the parametrization. 5) 3D design methodology using TO algorithms. 6) Conventional reference and topology optimized designs. 7) 3D optimized designs stored in a 3D printer build format. 8) Verification of the improved performance. All of the deliverables for this project were successfully completed with two no-cost time extensions.

13 HYDRO ENERGY↗

Lowering post‐construction yield assessment uncertainty through better wind plant power curves

Abstract Many operational analyses of wind power plants require a statistical relationship, which can be called the wind plant power curve, to be developed between wind plant energy production and concurrent atmospheric variables. Currently, a univariate linear regression at monthly resolution is the industry standard for post‐construction yield assessments. Here, we evaluate the benefits in augmenting this conventional approach by testing alternative regressions performed with multiple inputs, at a finer time resolution, and using nonlinear machine‐learning algorithms. We utilize the National Renewable Energy Laboratory's open‐source software package OpenOA to assess wind plant power curves for 10 wind plants. When a univariate generalized additive model at daily or hourly resolution is used, regression uncertainty is reduced, in absolute terms, by up to 1.0 % and 1.2 % (corresponding to a −59 % and −80 % relative change), respectively, compared to a univariate linear regression at monthly resolution; also, a more accurate assessment of the mean long‐term wind plant production is achieved. Additional input variables also reduce the regression uncertainty: when temperature is added as an input to the conventional monthly linear regression, the operational analysis uncertainty connected to regression is reduced, in absolute terms, by up to 0.5 % (−43 % relative change) for wind power plants with strong seasonal variability. Adding input variables to the machine‐learning model at daily resolution can further reduce regression uncertainty, with up to a −10 % relative change. Based on these results, we conclude that a multivariate nonlinear regression at daily or hourly resolution should be recommended for assessing wind plant power curves.

17 WIND ENERGY↗

An ultra-incompressible Mn3N compound predicted by first-principles genetic algorithm

Using genetic algorithms for an unbiased structure search and first-principles total-energy calculations, a stable manganese nitride, Mn3N, is discovered. Mn3N is a nonmagnetic metal and isostructural to superhard Re3N. Mn3N exhibits a large bulk modulus and incompressibility comparable to that of the ultra-incompressible OsB. We show that the large bulk modulus can be attributed to the strong covalent bonding in this system. Phonon calculations and analysis confirm the dynamical stability of the Mn3N compound. We also show that weak electron–phonon coupling leads to a small superconducting transition temperature for Mn3N.

Zhang, Chao (ORCID:0000000259572287)↗

Preliminary Development of Heat Transfer Model-Based Control Algorithms of Liquid Sodium Purification System: Advanced Sensors and Instrumentation Advanced Controls

Monitoring the operation of sodium purification system is essential for efficient operation of sodium fast reactors. In this work, a heat transfer model has been developed for monitoring the plugging meter and cold trap systems at the Mechanisms Engineering Test Loop (METL) liquid sodium facility at Argonne National Laboratory. The model of the purification system was developed by treating the respective aspects of the cold trap purification loop and plugging meter diagnostic loop as two separate control volumes using information from the METL piping and instrumentation diagram (P&ID). A model predictive controller was designed using first order differential equations with the specified boundary conditions. The system behavior was studied with a tuned optimized procedure using the internal cold trap temperature and plugging meter outlet temperature as control variables, and the air blower temperature as an independent variable respectively. Results of computer simulations obtained in this study compared favorably with experimental data showing very good reference tracking response with negligible overshoot as both plugging meter and cold trap physical models approach the setpoint.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Multi-physics Topology OPtimization and Additive Manufacturing for High-temperature Heat Exchangers

This research significantly advances the understanding of high-temperature heat exchanger design through an integrated approach that combines topology optimization (TO), triply periodic minimal surface (TPMS) structures, additive manufacturing (AM) and thermohydraulic testing. Each of these components contributes uniquely to a unified, high-performance design, fabrication and testing workflow. Topology optimization serves as the foundation of the design methodology by providing a systematic way to determine the most effective material layout for separating hot and cold fluids while maximizing thermal performance. The researchers introduced a novel three-material optimization framework using two density fields to represent hot fluid, cold fluid, and solid domains. This approach enables automated discovery of optimal shapes and flow paths that cannot be intuitively designed, especially under constraints imposed by manufacturing technologies. Furthermore, constraints such as minimal wall thickness and overhang angles were embedded into the optimization process, ensuring that resulting designs are not only thermally efficient but also manufacturable using modern additive techniques. In parallel, the study delves into the use of Gyroid-based TPMS geometries for constructing the core of the heat exchanger. TPMS structures are known for their high surface area, excellent fluid mixing capabilities, and minimal pressure drop characteristics. The researchers applied a data-driven modeling framework using Heteroscedastic Sparse Gaussian Process Regression (HSGPR) combined with genetic algorithms. This allowed for the rapid evaluation and optimization of key geometric parameters such as frequency, iso-value, and phase shift. The result was a set of Gyroid structures tailored for high heat transfer and low flow resistance, demonstrating clear improvements over conventional straight-channel designs. After the designing process, additive manufacturing played a critical role by turning these highly complex, optimized geometries into physical components. Utilizing Laser Powder Bed Fusion (LPBF) with Haynes 282, the study demonstrated the feasibility of fabricating these heat exchangers at high precision. Post-processing methods, including dilation-erosion operations, were applied to ensure local features adhered to self-supporting constraints. The fabricated structures were then subjected to thermohydraulic testing under conditions representative of supercritical CO 2 Brayton cycles, validating the predicted performance and confirming the viability of the full design-to-fabrication pipeline. Finally, thermohydraulic testing across the above studies served as a crucial experimental validation of advanced heat exchanger. Under consistent high-temperature and high-pressure conditions using supercritical CO 2 , the testing demonstrated that both TO and Gyroid-based TPMS designs significantly outperformed conventional straight-channel HXs. The TO design achieved a 115% increase in UA and NTU and a 27.6% boost in gravimetric power density, while the data-driven optimized Gyroid design delivered a 166% increase in UA and NTU and improved effectiveness from 68.7% to 86.1%. These results validate the simulation models, confirm the manufacturability of complex geometries under AM constraints, and provide key insights into design-performance trade-offs, thereby advancing the development of high-efficiency, compact heat exchangers for extreme environments.

36 MATERIALS SCIENCE↗

Structural search for stable Mg–Ca alloys accelerated with a neural network interatomic model

Here, we have combined a neural network formalism with metaheuristic structural global search algorithms to systematically screen the Mg–Ca binary system for new (meta)stable alloys. The combination of these methods allows for an efficient exploration of the potential energy surface beyond the possibility of the traditional searches based on ab initio energy evaluations. The identified pool of low-enthalpy structures was complemented with special quasirandom structures (SQS) at different stoichiometries. In addition to the only Mg–Ca phase known to form under standard synthesis conditions, C14-Mg 2 Ca, the search has uncovered several candidate materials that could be synthesized under elevated temperatures or pressures. We demonstrate that the vibrational entropy lowers the relative free energy of several phases with magnesium kagome layers: C15 and C36 Laves structures at the 2:1 composition and an orthorhombic oS36 structure at the 7:2 composition. The estimated phase transition temperatures close to the melting point leave open the possibility of synthesizing the predicted materials at high temperatures. At high pressures up to 10 GPa, two new phases at the 1:1 and 3:1 Mg:Ca stoichiometries become thermodynamically stable and should form in multi-anvil experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Convective Parameters Derived from Radiosonde Data (SONDEPARAM) Value-Added Product Report

Radiosondes provide fundamental observations of the vertical profile of atmospheric state (pressure, temperature, humidity, and winds), with important implications for subsequent studies on environmental controls on cloud conditions. Within convective cloud environments, there is an increasing demand for additional value-added products (VAPs) to facilitate the use of U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility radiosonde data sets. Such VAPs should provide quick and reliable estimates for several standard radiosonde parameters or quantities of interest using common assumptions, as well as open, flexible code for visualization and user interaction. The Convective Parameters Derived from Radiosonde Data (SONDEPARAM) VAP will apply several robust algorithms used in Wang et al. (2020) for the calculation of useful radiosonde convective cloud parameters, including the convective available potential energy (CAPE), convective inhibition (CIN), and other convective parameters, for several different assumptions regarding the initial parcel characteristics (i.e., surface-based, most unstable, mixed layer). These ARM VAP codes are developed in open, flexible Python formats, with the intention that these parameters/calculations will be incorporated into traditional ARM quick-look radiosonde plotting, yet associated with user-available codes for ease in user reproduction and assumption modification.

54 ENVIRONMENTAL SCIENCES↗

Preconditioning a Newton-Krylov solver for all-speed melt pool flow physics

n this paper, we introduce a multigrid block-based preconditioner for solving linear systems arising from a Discontinuous Galerkin discretization of the all-speed Navier-Stokes equations with phase change. The equations are discretized in conservative form with a reconstructed Discontinuous Galerkin (rDG) method and integrated with fully-implicit time discretization schemes. To robustly converge the numerically stiff systems, we use the Newton-Krylov framework with a primitive-variable formulation (pressure, velocity, and temperature), which is better conditioned than the conservative-variable form at low-Mach number. In the limit of large acoustic CFL number and viscous Fourier number, there is a strong coupling between the velocity-pressure system and the linear systems become non-diagonally dominant. To effectively solve these ill-conditioned systems, an approximate block factorization preconditioner is developed, which uses the Schur complement to reduce a 3 x 3 block system into a sequence of two 2 x 2 block systems: velocity-pressure,v P , and velocity-temperature, v T . We compare the performance of the v P -v T Schur complement preconditioner to classic preconditioning strategies: monolithic algebraic multigrid (AMG), element-block SOR, and primitive variable block Gauss-Seidel. The performance of the preconditioned solver is investigated in the limit of large CFL and Fourier numbers for low-Mach lid-driven cavity flow, Rayleigh-Bénard melt convection, compressible internally heated convection, and 3D laser-induced melt pool flow. Here, numerical results demonstrate that the v P -v T Schur complement preconditioned solver scales well both algorithmically and in parallel, and is robust for highly ill-conditioned systems, for all tested rDG discretization schemes (up to 4th-order).

97 MATHEMATICS AND COMPUTING↗