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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 595 records · Page 33

Emerging opportunities for hybrid perovskite solar cells using machine learning

While there are several bottlenecks in hybrid organic–inorganic perovskite (HOIP) solar cell production steps, including composition screening, fabrication, material stability, and device performance, machine learning approaches have begun to tackle each of these issues in recent years. Different algorithms have successfully been adopted to solve the unique problems at each step of HOIP development. Specifically, high-throughput experimentation produces vast amount of training data required to effectively implement machine learning methods. Here, we present an overview of machine learning models, including linear regression, neural networks, deep learning, and statistical forecasting. Experimental examples from the literature, where machine learning is applied to HOIP composition screening, thin film fabrication, thin film characterization, and full device testing, are discussed. These paradigms give insights into the future of HOIP solar cell research. As databases expand and computational power improves, increasingly accurate predictions of the HOIP behavior are becoming possible.

Hering, Abigail R. (ORCID:0000000270806953)↗

Friction in a strongly magnetized neutral plasma

A charged projectile generates an electrostatic wake as it moves through a background plasma. This wake normally gives rise to a drag force that acts antiparallel to the velocity vector of the projectile, and is commonly referred to as the stopping power. A recent theory predicted that an additional component of the friction force that is perpendicular to both the projectile velocity and the Lorentz force arises when a plasma is strongly magnetized. We extend the previous analysis of this transverse friction force, which was based on the one-component plasma model, to treat a two-component charge-neutral electron-ion plasma. The direction and magnitude of the transverse force is found to depend on the projectile speed relative to the electron and ion thermal velocities, and to change sign three times. For projectile speeds below a certain threshold, the transverse force is dominated by collisions with ions, while above this threshold, only electron collisions contribute. Here, the average trajectory of the projectile is significantly altered by the transverse force as it slows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Galaxy bias in the era of LSST: perturbative bias expansions

Upcoming imaging surveys will allow for high signal-to-noise measurements of galaxy clustering at small scales. In this work, we present the results of the Rubin Observatory Legacy Survey of Space and Time (LSST) bias challenge, the goal of which is to compare the performance of different nonlinear galaxy bias models in the context of LSST Year 10 (Y10) data. Specifically, we compare two perturbative approaches, Lagrangian perturbation theory (LPT) and Eulerian perturbation theory (EPT) to two variants of Hybrid Effective Field Theory (HEFT), with our fiducial implementation of these models including terms up to second order in the bias expansion as well as nonlocal bias and deviations from Poissonian stochasticity. Here, we consider a variety of different simulated galaxy samples and test the performance of the bias models in a tomographic joint analysis of LSST-Y10-like galaxy clustering, galaxy-galaxy-lensing and cosmic shear. We find both HEFT methods as well as LPT and EPT combined with non-perturbative predictions for the matter power spectrum to yield unbiased constraints on cosmological parameters up to at least a maximal scale of k max = 0.4 Mpc -1 for all samples considered, even in the presence of assembly bias. While we find that we can reduce the complexity of the bias model for HEFT without compromising fit accuracy, this is not generally the case for the perturbative models. We find significant detections of non-Poissonian stochasticity in all cases considered, and our analysis shows evidence that small-scale galaxy clustering predominantly improves constraints on galaxy bias rather than cosmological parameters. These results therefore suggest that the systematic uncertainties associated with current nonlinear bias models are likely to be subdominant compared to other sources of error for tomographic analyses of upcoming photometric surveys, which bodes well for future galaxy clustering analyses using these high signal-to-noise data.

79 ASTRONOMY AND ASTROPHYSICS↗

Effect of the divertor configuration on the JET edge radial electric field

The role of the divertor configuration and divertor plasma physics on the L–H transition is poorly understood, leading to large uncertainties in predicting the L–H power threshold in future devices. This contribution reports on edge perpendicular plasma flow measurements by Doppler backscattering in JET L–H transition experiments with the outer divertor strike-point at different positions: horizontal target (HT), vertical target (VT), and in the corner configuration (between the HT and VTs). The edge perpendicular flow was found to be significantly affected by changes in the divertor configuration in the region inside the separatrix. Our results do not show evidence for the existence of a critical edge flow shear needed to achieve H-mode for different divertor configurations, with a larger shear observed for the VT configuration. No significant change in the shear flow and in the density fluctuation level is measured preceding the L–H transition in the region just inside the separatrix. The dynamics of the L–H transitions are also influenced by the divertor configuration with divertor oscillations (DOs) observed only in the HT configuration. Interestingly, DOs are associated with marked changes in the edge perpendicular flow around the separatrix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Transformer-powered surrogates close the ICF simulation-experiment gap with extremely limited data

Abstract Recent advances in machine learning, specifically transformer architecture, have led to significant advancements in commercial domains. These powerful models have demonstrated superior capability to learn complex relationships and often generalize better to new data and problems. This paper presents a novel transformer-powered approach for enhancing prediction accuracy in multi-modal output scenarios, where sparse experimental data is supplemented with simulation data. The proposed approach integrates transformer-based architecture with a novel graph-based hyper-parameter optimization technique. The resulting system not only effectively reduces simulation bias, but also achieves superior prediction accuracy compared to the prior method. We demonstrate the efficacy of our approach on inertial confinement fusion experiments, where only 10 shots of real-world data are available, as well as synthetic versions of these experiments.

97 MATHEMATICS AND COMPUTING↗

Wide-angle effects for peculiar velocities

ABSTRACT The line-of-sight peculiar velocities of galaxies contribute to their observed redshifts, breaking the translational invariance of galaxy clustering down to a rotational invariance around the observer. This becomes important when the line-of-sight direction varies significantly across a survey, leading to what are known as ‘wide-angle’ effects in redshift-space distortions. Wide-angle effects will also be present in measurements of the momentum field, i.e. the galaxy density-weighted velocity field, in upcoming peculiar velocity surveys. In this work, we study how wide-angle effects modify the predicted correlation function and power spectrum for momentum statistics, both in autocorrelation and in cross-correlation with the density field. Using both linear theory and the Zel'dovich approximation, we find that deviations from the plane-parallel limit are large and could become important in data analysis for low-redshift surveys. We point out that even multipoles in the cross-correlation between density and momentum are non-zero regardless of the choice of line of sight, and therefore contain new cosmological information that could be exploited. We discuss configuration space, Fourier space, and spherical analyses; providing exact expressions in each case rather than relying on an expansion in small angles. We hope these expressions will be of use in the analysis of upcoming surveys for redshift-space distortions and peculiar velocities.

79 ASTRONOMY AND ASTROPHYSICS↗

Self-consistent and detailed opacities from a non-equilibrium average-atom model

Modern density functional theory (DFT) is a powerful tool for accurately predicting self-consistent material properties such as equations of state, transport coefficients and opacities in high energy density plasmas, but it is generally restricted to conditions of local thermodynamic equilibrium (LTE) and produces only averaged electronic states instead of detailed configurations. We propose a simple modification to the bound-state occupation factor of a DFT-based average-atom model that captures essential non-LTE effects in plasmas—including autoionization and dielectronic recombination—thus extending DFT-based models to new regimes. Finally, we then expand the self-consistent electronic orbitals of the non-LTE DFT-AA model to generate multi-configuration electronic structure and detailed opacity spectra. This article is part of the theme issue ‘Dynamic and transient processes in warm dense matter’.

36 MATERIALS SCIENCE↗

Resonant shattering flares as asteroseismic tests of chiral effective field theory

Chiral effective field theory (𝜒⁢EFT) has proved to be a powerful microscopic framework for predicting the properties of neutron-rich nuclear matter with quantified theoretical uncertainties up to about twice the nuclear saturation density. Tests of 𝜒⁢EFT predictions are typically performed at low densities using nuclear experiments, with neutron star (NS) constraints only being considered at high densities. In this work, we discuss how asteroseismic quasinormal modes within NSs could be used to constrain specific matter properties at particular densities not just the integrated quantities to which bulk NS observables are sensitive. We focus on the crust-core interface mode, showing that measuring this mode's frequency would provide a meaningful test of 𝜒⁢EFT at densities around half the saturation density. Conversely, we use nuclear matter properties predicted by 𝜒⁢EFT to estimate that this mode's frequency is around 185 ± 50Hz. Asteroseismic observables such as resonant phase shifts in gravitational-wave signals and multimessenger resonant shattering flare timings, therefore, have the potential to provide useful tests of 𝜒⁢EFT.

effective field theory↗

Hydrodynamic fluctuations near a Hopf bifurcation: Stochastic onset of vortex shedding behind a circular cylinder

Here, we investigate hydrodynamic fluctuations in the flow past a circular cylinder near the critical Reynolds number Re c for the onset of vortex shedding. Starting from the fluctuating Navier-Stokes equations, we perform a perturbation expansion around Re c to derive analytical expressions for the statistics of the fluctuating lift force. Molecular-level simulations using the direct simulation Monte Carlo method support the theoretical predictions of the lift power spectrum and amplitude distribution. Notably, we have been able to collect sufficient statistics at distances Re ⁡/ Re c – 1 = O ⁡(10 –3 ) from the instability that confirm the appearance of non-Gaussian fluctuations, and we observe that they are associated with intermittent vortex shedding. These results emphasize how unavoidable thermal-noise-induced fluctuations become dramatically amplified in the vicinity of oscillatory flow instabilities and that their onset is fundamentally stochastic.

42 ENGINEERING↗

Radiative Corrections to Superallowed β Decays in Effective Field Theory

The accuracy of V u d determinations from superallowed β decays critically hinges on control over radiative corrections. Recently, substantial progress has been made on the single-nucleon, universal corrections, while nucleus-dependent effects, typically parametrized by a quantity δ NS , are much less well constrained. Here, we lay out a program to evaluate this correction from effective field theory (EFT), highlighting the dominant terms as predicted by the EFT power counting. Moreover, we compare the results to a dispersive representation of δ NS and show that the expected momentum scaling applies even in the case of low-lying intermediate states. Our EFT framework paves the way toward calculations of δ NS and thereby addresses the dominant uncertainty in V u d . Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Coupled Induction Machine and HVAC Models for Simulating HVAC Performance Considering Grid Dynamics in Buildings

This paper presents the development of novel models that integrate induction machines with HVAC equipment, such as pumps, heat pumps, and chillers, to analyze the impact of electrical parameters on the operational performance of thermo-fluid systems. The proposed model employs a coupling technique that captures the dynamic interactions between induction machines and HVAC systems. By integrating electrical, thermal, and mechanical dynamics, the models provide a comprehensive framework for simulating real-world scenarios, including interactions with the electrical grid. This achievement was made possible through the development of a Computationally Efficient and Accurate Induction Machine (CEAIM) model. Implemented using the equation-based Modelica language, the CEAIM model has been validated against experimental results, manufacturer data sheets, and various operating conditions. Its performance has been compared with existing induction machine models in the Modelica Standard Library (MSL), demonstrating superior accuracy and computational efficiency. The CEAIM model predicts torque, speed, and power consumption with a coefficient of determination (R 2 ) ranging from 0.98 to 1 and a coefficient of variation of root mean square error (CVRMSE) between 0.27% and 6.67%. Additionally, CEAIM scales more efficiently than conventional MSL models, with a slower computational growth rate in large-scale simulations. After thorough validation of the CEAIM model, it was coupled with HVAC equipment as this approach provides a detailed multi-dimensional view of capturing electrical transients and mechanical performance. To support this, a case study was conducted to showcase its capabilities.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Reduced Switching Frequency Finite Control Set Model Predictive Control (FCS-MPC) for DFIG

An enhanced Finite Control Set Model Predictive Control (FCS-MPC) strategy with a two-step prediction horizon for a Doubly-Fed Induction Generator (DFIG) is the focus of this paper. The DFIG and RL filter's discrete-time model is used in the proposed control scheme for a two-step prediction horizon of rotor and filter currents for the converter's eight possible switching states. Afterward, the control algorithm selects the ideal switching state, which minimizes currents' objective function. The proposed control scheme does not require a modulation stage for internal controllers. We use Lagrange extrapolations to predict the dynamic changes in currents. The switching frequency reduction is achieved by integrating an optimization constraint in the algorithm's cost function. Furthermore, the Total Harmonic Distortion level of currents is kept below 5%, according to IEEE Std 519-14. Obtained results reveal that the switching frequency of the DFIG converters is considerably reduced without losing control; it is reduced by 13.89KHz for the Grid Side Converter (GSC) and by 1.78KHz for the Rotor Side Converter (RSC).

doubly-fed induction generator↗

Design of a Compact Dry Cooler With an Aluminum Heat Exchanger Core for a Supercritical CO2 Power Cycle Is Evaluated for a Concentrating Solar Power Application

Abstract As the supercritical CO2 power cycle develops and the component technologies mature, there is still a need to reduce the associated capital and operating costs to maintain a competitive levelized cost of electricity (LCOE) in order to enter the market. When considering concentrating solar power (CSP) coupled with an sCO2 power block and sensible thermal storage, the technology presents a clean source for utility-scale power generation to support baseload or peak-load electrical demand. However, the LCOE of the technology is still considered higher than the competing technologies and should be reduced to better compete in the market; 2030 targets for dispatchable solar plants are 5¢/kWh for baseload CSP and 10¢/kWh for peaker plants, as set by the United States Department of Energy. In response to this need, this study is targeting improvements in the power cycle precooler to reduce power block contribution to LCOE. This study considers a dry cooler, as CSP plants are sensitive to water consumption because many installations are slated for remote or arid locations where solar irradiance is very high, but water is scarce. Furthermore, the power block footprint for an sCO2 system is quite compact, especially as compared to a steam cycle. Therefore, there is interest in installing a more compact dry cooler that is proportional to the reduced footprint sCO2 power block, while conventional dry coolers are an order of magnitude larger. The competing goals of size, performance, and cost were considered in this study to develop a compact dry cooler that can easily be packaged with the power block, significantly reducing the installation and transport cost compared to the current state of the art, while maintaining or improving upon the heat transfer performance and impact on plant LCOE. This paper details the high-level findings of a large dry cooler sensitivity study for design point selection, design of the compact dry cooler, expected year-round performance for the dry cooler and the power cycle, and the predicted LCOE for a 30-year plant life. It was found that an aluminum heat exchanger core can be suitably designed to meet the pressure and temperature requirements for a precooler in an sCO2 recompression Brayton cycle. The dry cooler assembly was found to have improved heat transfer performance, allowing for increased cycle efficiencies and a reduced plant LCOE. When coupled with a centrifugal blower and compact transition duct, the dry cooler assembly was able to reduce the installation footprint by over 50%.

14 SOLAR ENERGY↗

3-3-1 Self interacting dark matter and the galaxy core-cusp problem

The core–cusp problem remains a challenging discrepancy between observations and simulations in the standard Λ CDM model for the formation of galaxies. The problem is that Λ CDM simulations predict a steep power-law mass density profile at the center of galactic dark matter halos. However, observations of dwarf galaxies in the Local Group reveal a density profile consistent with a nearly flat distribution of dark matter near the center. A number of solutions to this dilemma have been proposed. In this paper we summarize investigations into the possibility that the dark matter particles themselves self interact and scatter. Such self-interacting dark matter (SIDM) particles can smooth out the dark-matter profile in high-density regions. We also review the theoretical proposal that self-interacting dark matter may arise as an additional Higgs scalar in the 3–3–1 extension of the Standard Model (SM). We present new simulations of galaxy formation and evolution for this formulation of self-interacting dark matter. Current constraints on this self-interacting dark matter are then summarized.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis

Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful numerical experiment for predicting intermolecular interaction energies. However, no chemical insight is gained in this way beyond predictions of observables. Energy decomposition analysis (EDA) can quantitatively bridge this gap by providing values for the chemical drivers of the interactions, such as permanent electrostatics, Pauli repulsion, dispersion, and charge transfer. These energetic contributions are identified by performing DFT calculations with constraints that disable components of the interaction. This review describes the second-generation version of the absolutely localized molecular orbital EDA (ALMO-EDA-II). The effects of different physical contributions on changes in observables such as structure and vibrational frequencies upon complex formation are characterized via the adiabatic EDA. Example applications include red- versus blue-shifting hydrogen bonds; the bonding and frequency shifts of CO, N 2 , and BF bound to a [Ru(II)(NH 3 ) 5 ] 2 + moiety; and the nature of the strongly bound complexes between pyridine and the benzene and naphthalene radical cations. Additionally, the use of ALMO-EDA-II to benchmark and guide the development of advanced force fields for molecular simulation is illustrated with the recent, very promising, MB-UCB potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Concrete Structure Health Monitoring Using Vibro-acoustic Testing and Machine Learning

Assessment and management of aging concrete structures in nuclear power plants require a more systematic approach than simple reliance on margins of safety in existing codes. Research is required to deploy online monitoring capability to assess the health of concrete structures in nuclear power plants and perform predictive analytics based on heterogeneous measurements, in order to reduce the operation and maintenance costs. The research effort described in this report focuses on the health monitoring of concrete slabs containing reactive aggregates using the vibro-acoustic modulation (VAM) technique and predictive modeling. The research is developing an approach to enable detection, localization, and estimation of the extent of degradation in concrete slabs due to alkali-silica reaction (ASR). The project outcomes are generic and extendable to other degradation modes in concrete. A concrete slab without reinforcements was cast at Vanderbilt University and cured in aggressive conditions to accelerate ASR degradation. In this report, we develop a methodology for the automation of VAM testing, and the construction of machine learning models to facilitate damage localization in concrete structures. We investigate how machine learning models based on physics simulation data can be effectively utilized for damage localization (damage location and depth) and estimation in a concrete slab specimen. Our study indicates that these models could potentially support damage localization and estimation for NPP structures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Modeling Material Interfaces with the Six-Equation Model in FLEXO

FLEXO is a multiphysics code developed at Sandia National Laboratories for predictive simulation of pulsed power target physics with extended magnetohydrodynamics modeling. Given this application space, FLEXO must be able to perform high-fidelity simulations of pulsed-power systems that include multiple materials. This work presents the augmentation of FLEXO with a six-equation model for multimaterial flow. We design and analyze discretizations of the six-equation model, emphasizing desirable properties for robust multimaterial simulation. We also present solution limiting, bounds preservation, and pressure equilibration/relaxation techniques that enhance the robustness of the overall multimaterial scheme. We present a suite of test problems to document these new capabilities of the FLEXO code.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

ACRRF High-Bay Dose Calculations using MCNP (Part A)

Analytical tools and models have been developed as a starting point for directly assessing dose in the Annular Core Research Reactor Facility (ACRRF) due to reactor operation. Key results include peak dose along the Central Cavity (CC) centerline (beamline) at the cavity level, dose throughout the High-Bay (HB), and dose on the facility roof for partially-shielded reactor operation where the 4” insert is removed from the CC Shield Plug (SP). Model results in the beamline are benchmarked against measured doses from passive dosimetry evaluations. Personnel total (neutron and gamma) dose in the ACRRF HB is calculated using Monte Carlo N-Particle (MCNP). Various CC and SP configurations are analyzed, including unshielded (no SP) and partially shielded (SP installed but 4” insert removed). Novel application of Variance Reduction (VR) techniques, namely the Surface Source Write (SSW) and Surface Source Read (SSR) capabilities in MCNP, enable impressive resolution (in a Monte Carlo modeling sense) of dose throughout much the facility. The VR techniques reduce stochastic error for challenging tallies, with more advanced techniques explored in the companion to this report (Part B) [1]. Supplementary studies (including a verification analysis) and pedagogic evaluations in Part B involve neutron spectra, angular distributions, and the dose impact of facility characteristics. With the SP 4” insert removed and the Lead-Boron (44”) Bucket (LB–44) in the reactor cavity, Total Effective Dose (TED) within the CC beamline is ≈140 rem per 300 MJ of reactor yield (or 3900 rem per hour at 100% Steady-State (SS) power). With no SP (unshielded) and a Free-Field (FF) cavity, TED within the beamline is ≈610 rem per 300 MJ (or 17000 rem per hour at 100% SS power). Due to the predicted collimation of radiation by the reactor pool (and partial SP, if present), beamline dose is much greater than the scattered radiation field surrounding the cavity and reactor tank. Comparisons are made to beamline dosimetry measurements to validate the model. Model predictions agree reasonably well (⪅10%) with measured quantities of neutron fluence, gamma fluence, and spectral metrics. Away from the beamline, comparisons made to previous dose measurements in the HB agreement within an order of magnitude.

61 RADIATION PROTECTION AND DOSIMETRY↗