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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 37 records · Page 2

Performance Comparison of Machine Learning Models for Ultrasonic Nondestructive Evaluation of Alkali-Silica Reaction in Concrete

Alkali-silica reaction (ASR) causes concrete degradation, leading to cracking, rebar corrosion, and reduced structural integrity, which raises safety concerns. Ultrasonic nondestructive evaluation (NDE) effectively assesses concrete properties and monitors ASR progression. However, its deployment and analysis require specialized expertise and subjective interpretation. As computational power increases, artificial intelligence (AI) and machine learning (ML) algorithms are increasingly being used to automate NDE data analysis across various industries for AI-assisted automation. Regulatory agencies are adapting to this technological shift, prompting a need to evaluate current ML technologies’ capabilities and limitations in assessing concrete material properties and damage. This report presents a comparative analysis of four ML regression models for predicting concrete material damage induced by ASR expansion using long-term ultrasonic data monitoring. The models investigated include linear regression (LR), support vector regression (SVR), shallow neural networks (NN), and deep neural networks (DNN). LR, SVR, and shallow NN models use features extracted from ultrasonic signals, whereas the DNN model processes time-domain ultrasonic signals and frequency spectra directly. The study systematically compared the models’ performance from various perspectives, including model input, prediction performance, and generalization ability. The findings indicate significant variability in model performance, with some ML algorithms achieving very high or very low prediction accuracy depending on the preprocessing and feature engineering (extraction and selection) applied. Key insights include the observation that shallow ML models (LR, SVR, and shallow NNs) require meticulous preprocessing and feature extraction to achieve high accuracy. In contrast, the DNN model, although it bypasses the need for feature engineering, necessitates extensive preprocessing to mitigate noise and computational demands. The SVR model emerged as the top performer among the shallow models, and the DNN model exhibited superior performance on specific datasets but struggled with generalization across specimens from different batches. Additionally, the SVR model is sensitive to temperature variations, whereas the DNN model is robust in this regard. Using recurrent neural networks is recommended for future ASR expansion prediction studies. Recurrent neural networks’ inherent ability to capture temporal dependencies and long-term patterns makes them well suited for analyzing sequential ultrasonic monitoring data. Overall, the results and conclusions of this study could provide insights into the capabilities and effectiveness of ML when applied to ultrasonic NDE data and help identify best practices for using ML for ultrasonic NDE of concrete material properties.

36 MATERIALS SCIENCE↗

An Approach for Simulating Transport of Nonspherical, Sublimating Particles in Rarefied Gas Flows via the Direct Simulation Monte Carlo Method

This paper extends the particle Green’s function approach of Gallis et al. [Phys. Fluids 13, 3482–3492 (2001)] to compute the force and heat transfer on nonspherical, sublimating particles in rarefied gas flows. Green’s functions are derived for rods and plates, which are representative of ice particle shapes, and a numerical procedure is developed for computing the Green’s functions for a general discretized convex shape. Additionally, a sublimation model is developed to simulate the evolution of ice particles in rarefied gas flows. These models are implemented in a direct simulation Monte Carlo code and demonstrated for the case of ice-particle-laden hypersonic flow over a ramp.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Supercurrents and (partial) supersymmetry in adjoint QCD 2 and its generalizations

1 + 1-dimensional SU(N) gauge theory coupled to an adjoint Majorana fermion, also known as adjoint QCD 2 , has the surprising feature that at fermion mass $\sqrt{\frac{g^2N}{2\pi }}$ it exhibits supersymmetry. In this paper, we obtain a deeper insight into how the supersymmetry works by constructing the gauge invariant, Lorentz covariant supercurrent j μA . Its conservation relies crucially on the presence of a quantum anomaly. We generalize this construction to a class of models where, in addition to an adjoint Majorana fermion of an appropriate mass, the gauge theory is coupled to some collection of massless fermions (SU(N) may be replaced by a more general gauge group). In general, these models have a supersymmetric massive sector and a non-supersymmetric CFT sector [1], but there are cases in which both sectors are supersymmetric. An example of such a gapless, fully supersymmetric model is SU(N) gauge theory coupled to three adjoint Majorana fermions, of which two are massless and the third has mass $\sqrt{\frac{3{g}^2N}{2\pi }}$.

anomalies in field and string theories↗

Systematic improvement of redox potential calculation of Fe(III)/Fe(II) complexes using a three-layer micro-solvation model

Electrochemical transformations of metal ions in aqueous media are challenging to model accurately due to the dynamic solvation structure surrounding ions at different charge states. Predictive modeling at the atomistic scale is essential for understanding these solvation architectures but is often computationally prohibitive. In this contribution, we present a simple, fast, and accurate three-layer micro-solvation model to evaluate the redox potential of metal ions in aqueous solutions. Our model, developed and validated for Fe 3+ /Fe 2+ redox potentials, combines the DFT-based geometry optimizations of the octahedral Fe complex with two layers of explicit water molecules to capture solute–solvent interactions and an implicit solvation model to account for bulk solvent effects. This approach yields accurate predictions for Fe 3+ /Fe 2+ redox potentials in water, achieving errors of 0.02 V with ωB97X-V, 0.01 V with ωB97X-D3, 0.04 V with ωB97M-V, and 0.02 V with B3LYP-D3 functionals. We further demonstrate the generality of our model by applying it to additional metal complexes, including the challenging Fe(CN) 6 3−/4− system, where our model successfully achieves close agreement with experimental values, with an error of 0.07 V and an average error of 0.21 V for all five systems. In summary, the presented simple solvation model has broad applicability and potential for enhancing computational efficiency in redox potential predictions across various chemical and industrial processes of metal ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Physics-informed machine learning for building performance simulation-A review of a nascent field

Building performance simulation (BPS) is critical for understanding building dynamics and behavior, analyzing the performance of the built environment, optimizing energy efficiency, improving demand flexibility, and enhancing building resilience. However, conducting BPS is not trivial. Traditional BPS relies on accurate building energy models, which are primarily physics-based and heavily dependent on detailed building information, expert knowledge, and case-by-case model calibrations, significantly limiting their scalability. With the development of sensing technology and the increased availability of data, there is growing attention and interest in data-driven BPS. However, purely data-driven models often suffer from limited generalization ability and a lack of physical consistency, resulting in poor performance in real-world applications. To address these limitations, recent studies have begun integrating physics priors into data-driven models, a methodology known as physics-informed machine learning (PIML). PIML is an emerging field where its definitions, methodologies, evaluation criteria, application scenarios, and future directions remain open. To bridge those gaps, this study systematically reviews the state-of-the-art PIML for BPS, offering a comprehensive definition of PIML and comparing it to traditional BPS approaches regarding data requirements, modeling effort, performance, and computational cost. We also summarize the commonly used methodologies, validation approaches, application domains, available data sources, open-source packages, and testbeds. In addition, this study provides a general guideline for selecting appropriate PIML models based on BPS applications. Finally, this study identifies key challenges and outlines future research directions, providing a solid foundation and valuable insights to advance R&D of PIML in BPS.

Jiang, Zixin↗

Exploring HOD-dependent systematics for the DESI 2024 Full-Shape galaxy clustering analysis

We analyze the robustness of the DESI 2024 cosmological inference from the full shape of the galaxy power spectrum to uncertainties in the Halo Occupation Distribution (HOD) model of the galaxy-halo connection and the choice of priors on nuisance parameters. We assess variations in the recovered cosmological parameters across a range of mocks populated with different HOD models and find that shifts are often greater than 20% of the expected statistical uncertainties from the DESI data. We encapsulate the effect of such shifts in terms of a systematic covariance term, C HOD , and an additional diagonal contribution quantifying the impact of our choice of nuisance parameter priors on the ability of the effective field theory (EFT) model to correctly recover the cosmological parameters of the simulations. These two covariance contributions are designed to be added to the usual covariance term, C stat , describing the statistical uncertainty in the power spectrum measurement, in order to fairly represent these sources of systematic uncertainty. This novel approach should be more general and robust to the choice of model or additional external datasets used in cosmological fits than the alternative approach of adding systematic uncertainties to the recovered marginalised parameter posteriors. We compare the approaches within the context of a fixed ΛCDM model and demonstrate that our method gives conservative estimates of the systematic uncertainty that nevertheless have little impact on the final posteriors obtained from DESI data.

79 ASTRONOMY AND ASTROPHYSICS↗

Optimal Membrane Cascade Design for Critical Mineral Recovery through Logic-based Superstructure Optimization

In this work, we extend the superstructure model proposed by Wamble et al. (2022) that considers feed input locations, recycling strategies, split fractions, stage numbers, and membrane area. We include the total number of stages as a decision variable, which might be particularly useful when there is cost as- sociated with adding additional stages. We propose a Generalized Disjunctive Programming (GDP) superstructure model that integrates all the design variables of the system. We also investigate the scalability of the model by varying the number of stages and the number of finite elements per stage to determine the impact on recovery and solution time.

Tran, Norman↗

Biomass burning emission analysis based on MODIS aerosol optical depth and AeroCom multi-model simulations: implications for model constraints and emission inventories

We assessed the biomass burning (BB) smoke aerosol optical depth (AOD) simulations of 11 global models that participated in the AeroCom phase III BB emission experiment. By comparing multi-model simulations and satellite observations in the vicinity of fires over 13 regions globally, we (1) assess model-simulated BB AOD performance as an indication of smoke source–strength, (2) identify regions where the common emission dataset used by the models might underestimate or overestimate smoke sources, and (3) assess model diversity and identify underlying causes as much as possible. Using satellite-derived AOD snapshots to constrain source strength works best where BB smoke from active sources dominates background non-BB aerosol, such as in boreal forest regions and over South America and southern hemispheric Africa. The comparison is inconclusive where the total AOD is low, as in many agricultural burning areas, and where the background is high, such as parts of India and China. Many inter-model BB AOD differences can be traced to differences in values for the mass ratio of organic aerosol to organic carbon, the BB aerosol mass extinction efficiency, and the aerosol loss rate from each model. The results point to a need for increased numbers of available BB cases for study in some regions and especially to a need for more extensive regional-to-global-scale measurements of aerosol loss rates and of detailed particle microphysical and optical properties; this would both better constrain models and help distinguish BB from other aerosol types in satellite retrievals. More generally, there is the need for additional efforts at constraining aerosol source strength and other model attributes with multi-platform observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Regularization by denoising diffusion models for solving inverse PDE problems with application to full waveform inversion

Partial differential equation (PDE)-governed inverse problems are fundamental across various scientific and engineering applications; yet they face significant challenges due to nonlinearity, ill-posedness, and sensitivity to noise. Here, we introduce a computational framework, regularization by denoising using diffusion models for partial differential equations (RED-DiffEq), by integrating physics-driven inversion and data-driven learning. RED-DiffEq leverages pretrained diffusion models as a regularization mechanism for PDE-governed inverse problems. We apply RED-DiffEq to solve the full waveform inversion problem in geophysics, a challenging seismic imaging technique that seeks to reconstruct high-resolution subsurface velocity models from seismic measurement data. Our method shows enhanced accuracy and robustness compared to benchmark methods. Additionally, it exhibits strong generalization and domain decomposition capacity, enabling the inversion of more complex velocity models with larger domains than those used in training the diffusion model. Our framework can also be directly applied to diverse PDE-governed inverse problems.

Shan, Siming [Yale University, New Haven, CT (Unit↗

OC7 phase I: Toward practical sea-state-dependent modeling of hydrodynamic viscous drag and damping

Here, this article presents a collaborative research campaign under the OC7 project on refining the engineering modeling approach for hydrodynamic viscous drag and damping on floating wind platforms, focusing on the adjustment of hydrodynamic drag and damping coefficients for different sea states. The participant simulation results show significant improvements over the previous OC6 project in predicting the low-frequency resonance motion under nonoperational conditions. The improvements are mainly due to enhanced modeling, including the adoption of wave stretching, and directly tuning the coefficients to measured platform motion in waves instead of free decay. For accurate predictions of mean- and slow-drift motion, the better performing models use a decreasing column splash zone drag coefficient and increasing surge damping/drag with increasing wave height. The model tuning for heave and pitch resonance shows less consistency. Generally, both quadratic drag and additional heave or pitch damping are needed for accurate predictions. Alternatively, a quadratic drag formulation with velocity filtering for the rectangular pontoons leads to improved predictions without additional damping. This model is also potentially more predictive, requiring minimal adjustment to its parameters for different conditions.

17 WIND ENERGY↗

Degenerate coupled-cluster theory

A size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate Slater-determinant references with any numbers of α- and β-spin electrons, any patterns of orbital occupancy, any spin multiplicities, and any spatial symmetries. For a nondegenerate reference, it reduces to the single-reference coupled-cluster ansatz. For a degenerate multireference, it is a natural coupled-cluster extension of degenerate Møller–Plesset perturbation (ΔMP) theory. For ionized and electron-attached references, it is a coupled-cluster Green’s function, although the present theory is convergent toward the full-configuration-interaction limits, while the Feynman–Dyson many-body Green’s function (MBGF) theory generally is not. Its single-excitation instance is a projection Hartree–Fock theory as per the Thouless theorem, which may be useful for core ionizations, high-spin states, and possibly electron affinities. Additionally, a new multireference coupled-cluster theory for a general model space is developed. This quasidegenerate coupled-cluster (QCC) theory is exactly converging, but not black-box, and intended for strong correlation. Determinant-based, general-order algorithms of ΔCC and QCC theories are implemented and compared with configuration-interaction (CI) and equation-of-motion coupled-cluster (EOM-CC) theories through octuple excitations and with ΔMP and MBGF theories up to the nineteenth order. An algebraic, optimal-scaling algorithm of the ΔCC theory is computer-synthesized at the levels of single excitations (ΔCCS) and of single and double excitations (ΔCCSD). As a result, the order of performance is QCC ≈ ΔCC > EOM-CC > CI at the same order or QCC ≈ ΔCC > ΔMP > MBGF at the same cost scaling.

Hirata, So [University of Illinois at Urbana-Champ↗

Harnessing Machine Learning and Data Fusion for Accurate Undocumented Well Identification in Satellite Images

This study utilizes satellite data to detect undocumented oil and gas wells, which pose significant environmental concerns, including greenhouse gas emissions. Three key findings emerge from the study. Firstly, the problem of imbalanced data is addressed by recommending oversampling techniques like Rotation–GaussianBlur–Solarization data augmentation (RGS), the Synthetic Minority Over-Sampling Technique (SMOTE), or ADASYN (an extension of SMOTE) over undersampling techniques. The performance of borderline SMOTE is less effective than that of the rest of the oversampling techniques, as its performance relies heavily on the quality and distribution of data near the decision boundary. Secondly, incorporating pre-trained models trained on large-scale datasets enhances the models’ generalization ability, with models trained on one county’s dataset demonstrating high overall accuracy, recall, and F1 scores that can be extended to other areas. This transferability of models allows for wider application. Lastly, including persistent homology (PH) as an additional input improves performance for in-distribution testing but may affect the model’s generalization for out-of-distribution testing. A careful consideration of PH’s impact on overall performance and generalizability is recommended. Overall, this study provides a robust approach to identifying undocumented oil and gas wells, contributing to the acceleration of a net-zero economy and supporting environmental sustainability efforts.

SMOTE↗

Accidental suppression of Wilson coefficients in Higgs coupling

Higgs couplings are essential probes for physics beyond the Standard Model (BSM) since they can be modified by new physics, such as through the Higgs portal interaction |H| 2 Ο. These modifications influence Higgs interactions via dimension-6 operators of the form (∂|H| 2 ) 2 and |H| 6 , which are generally expected to be of comparable size. This paper discusses a phenomenon of accidental suppression, where the |H| 6 coupling is significantly smaller than (∂|H| 2 ) 2 . This suppression, arising from the truncation of the tree-level effective potential, lacks a clear symmetry explanation but persists in portal models. This paper aims to inspire further studies on additional instances of accidental suppression without symmetry explanations or a general framework to characterize such suppression. We also discuss constraints, at the HL-LHC and future colliders, on the Wilson coefficients of the two dimension-6 operators for various benchmark scenarios of the concrete model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Enhanced pedestal transport driven by edge collisionality on Alcator C-Mod and its role in regulating H-mode pedestal gradients

Experimental measurements of plasma and neutral profiles across the pedestal are used in conjunction with 2D edge modeling to examine pedestal stiffness in Alcator C-Mod H-mode plasmas. Enhanced D α experiments on Alcator C-Mod observed pedestal degradation and loss in confinement below a critical value of net power crossing the separatrix, P net = $P^{crit}_{net}$ ≈ 2.3 MW, in the absence of any external fueling. New analysis of ionization and particle flux profiles reveal saturation of the pedestal electron density, $n^{ped}_{e}$, despite continuous increases in ionization throughout the pedestal, inversely related to P net . A limi to the pedestal $\nabla$n e emerges as the particle flux, Γ D , continues to grow, implying increases in the effective particle diffusivity, D eff . This is well-correlated with the separatrix collisionality, $v^*_{sep}$ and a turbulence control parameter, α t , implying a possible transition in type of turbulence. The transition is well correlated with the experimentally observed value of $P^{crit}_{net}$. SOLPS-ITER modeling is performed for select discharges from the power scan, constrained with experimental electron and neutral densities, measured at the outer midpane. The modeling confirms general growth in D eff , consistent with experimental findings, and additionally suggests even larger growth in Χ e at the same $P^{crit}_{net}$.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Additivity, Haag duality, and non-invertible symmetries

The algebraic approach to quantum field theory focuses on the properties of local algebras, whereas the study of (possibly non-invertible) global symmetries emphasizes global aspects of the theory and spacetime. We study connections between these two perspectives by examining how either of two core algebraic properties — “additivity” or “Haag duality” — is violated in a 1+1D CFT or lattice model restricted to the symmetric sector of a general global symmetry. For the Verlinde symmetry of a bosonic diagonal RCFT, we find that additivity is violated whenever the symmetry algebra contains an invertible element, while Haag duality is violated whenever it contains a non-invertible element. We find similar phenomena for the Kramers-Wannier and Rep(D 8 ) non-invertible symmetries on spin chains.

Discrete Symmetries↗

Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energies

Abstract The quantification of interphase properties between metals and their corresponding hydrides is crucial for modeling the thermodynamics and kinetics of the hydrogenation processes in solid-state hydrogen storage materials. In particular, interphase boundary energies assume a pivotal role in determining the kinetics of nucleation, growth, and coarsening of hydrides, alongside accompanying morphological evolution during hydrogenation. The total interphase energy arises from both chemical bonding and mechanical strains in these solid-state systems. Since these contributions are usually coupled, it is challenging to distinguish via conventional computational approaches. Here, a comprehensive atomistic modeling methodology is developed to decouple chemical and mechanical energy contributions using first-principles calculations, of which feasibility is demonstrated by quantifying chemical and elastic strain energies of key interfaces within the FeTi metal-hydride system. Derived materials parameters are then employed for mesoscopic micromechanical analysis, predicting crystallographic orientations in line with experimental observations. The multiscale approach outlined verifies the importance of the chemo-mechanical interplay in the morphological evolution of growing hydride phases, and can be generalized to investigate other systems. In addition, it can streamline the design of atomistic models for the quantitative evaluation of interphase properties between dissimilar phases and allow for efficient predictions of their preferred phase boundary orientations.

36 MATERIALS SCIENCE↗

Bayesian Optimization of Catalysis with In-Context Learning

Large language models (LLMs) can perform accurate classification with zero or few examples through in-context learning (ICL), allowing the model to observe query-relevant examples at inference time and eliminating the need for additional weight updates to generalize beyond its original training data. We extend this capability to regression with uncertainty estimation using frozen LLMs (e.g., GPT-4o, Gemini), enabling Bayesian optimization (BO) in natural language without explicit model training or feature engineering. We apply this to materials discovery by representing materials as synthesis and testing procedures for use in natural language prompts. This Bayesian, design-first approach prioritizes optimization toward target material properties before detailed characterization, in contrast to conventional experimental workflows that often emphasize characterization of suboptimal materials. On benchmarks like aqueous solubility and oxidative coupling of methane (OCM), BO-ICL matches or outperforms Gaussian processes. In live experiments on the reverse water–gas shift (RWGS) reaction, BO-ICL identifies multimetallic catalysts that approach equilibrium CO yield within 6 and 10 iterations from a pool of 3,700 and 360,000 candidates, respectively. Our method redefines materials representation and accelerates discovery, with broad applications across catalysis, materials science, and AI.

Calibration↗