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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Microscopic Theory of Fluctuating Hydrodynamics in Nonlinear Lattices

The theory of fluctuating hydrodynamics has been an important tool for analyzing macroscopic behavior in nonlinear lattices. However, despite its practical success, its microscopic derivation is still incomplete. In this work, we provide the microscopic derivation of fluctuating hydrodynamics, using the coarse-graining and projection technique; the equivalence of ensembles turns out to be critical. The Green-Kubo (GK)-like formula for the bare transport coefficients are presented in a numerically computable form. Our numerical simulations show that the bare transport coefficients exist for a sufficiently large but finite coarse-graining length in the infinite lattice within the framework of the GK-like formula. Finally, this demonstrates that the bare transport coefficients uniquely exist for each physical system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Entanglement transitions from restricted Boltzmann machines

The search for novel entangled phases of matter has lead to the recent discovery of a new class of “en- tanglement transitions,” exemplified by random tensor networks and monitored quantum circuits. Most known examples can be understood as some classical ordering transitions in an underlying statistical mechanics model, where entanglement maps onto the free-energy cost of inserting a domain wall. In this paper we study the possibility of entanglement transitions driven by physics beyond such statistical mechanics mappings. Motivated by recent applications of neural-network-inspired variational Ansätze, we investigate under what conditions on the variational parameters these Ansätze can capture an entanglement transition. We study the entanglement scaling of short-range restricted Boltzmann machine (RBM) quantum states with random phases. For uncorrelated random phases, we analytically demonstrate the absence of an entanglement transition and reveal subtle finite-size effects in finite-size numerical simulations. Introducing phases with correlations decaying as 1/r α in real space, we observe three regions with a different scaling of entanglement entropy depending on the exponent α. We study the nature of the transition between these regions, finding numerical evidence for critical behavior. Furthermore, our work establishes the presence of long-range correlated phases in RBM-based wave functions as a required ingredient for entanglement transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

mystic : software for autonomous discovery and design under uncertainty

Throughout the diverse range of science and engineering applications, there is a growing desire to develop computational methods that can reliably predict the behavior of complex systems. Specifically, there is a strategic need for tools that can robustly forecast the behavior of complex physical systems, where data may be high-dimensional, noisy, or sparse, and models of the system may be time-dependent or include uncertainty. We use mystic to build tools that leverage statistical learning, physics-informed learning, and active learning in the efficient generation of reliably predictive surrogates for complex physical systems. mystic is a robust, proven, open-source optimization and uncertainty quantification toolkit with over a decade of use in the design and optimization of neutron instrumentation, solar-powered drones, and gasguns, and in iterative tuning of models for Raman spectroscopy and elastoplastic materials strength. Recent developments have focused on automated learning of statistically robust surrogates under uncertainty, with applications in materials in extreme environments, nanostructures, materials simulations and strength models, and the failure of shielding under particle radiation. In 2020, McKerns demonstrated active learning of optimally robust surrogates with respect to new simulated data for molecular dynamics simulations of materials mixing in warm dense matter, and is currently applying active learning to the automated steering of particle accelerator beams and the optimal design and control of quantum optical sensor instrumentation.

42 ENGINEERING↗
DOE OSTI2021

Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties

Machine-readable chemical structure representations are foundational in all attempts to harness machine learning for the prediction of reactivities, selectivities, and chemical properties directly from molecular structure. The featurization of discrete chemical structures into a continuous vector space is a critical phase undertaken before model selection, and the development of new ways to quantitatively encode molecules is an active area of research. Here, we highlight the application and suitability of different representations, from expert-guided “engineered” descriptors to automatically “learned” features, in different prediction tasks relevant to organic and organometallic chemistry, where differing amounts of training data are available. These tasks include statistical models of stereo- and enantioselectivity, thermochemistry, and kinetics developed using experimental and quantum chemical data. The use of expert-guided molecular descriptors provides an opportunity to incorporate chemical knowledge, domain expertise, and physical constraints into statistical modeling. In applications to stereoselective organic and organometallic catalysis, where data sets may be relatively small and 3D-geometries and conformations play an important role, mechanistically informed features can be used successfully to obtain predictive statistical models that are also chemically interpretable. We provide an overview of several recent applications of this approach to obtain quantitative models for reactivity and selectivity, where topological descriptors, quantum mechanical calculations of electronic and steric properties, along with conformational ensembles, all feature as essential ingredients of the molecular representations used. Alternatively, more flexible, general-purpose molecular representations such as attributed molecular graphs can be used with machine learning approaches to learn the complex relationship between a structure and prediction target. This approach has the potential to out-perform more traditional representation methods such as “hand-crafted” molecular descriptors, particularly as data set sizes grow. One area where this is particularly relevant is in the use of large sets of quantum mechanical data to train quantitative structure–property relationships. A general approach toward curating useful data sets and training highly accurate graph neural network models is discussed in the context of organic bond dissociation enthalpies, where this strategy outperforms regression using precomputed descriptors. Finally, we describe how graph neural network predictions can be incorporated into mechanistically informed statistical models of chemical reactivity and selectivity. Once trained, this approach avoids the expensive computational overhead associated with quantum mechanical calculations, while maintaining chemical interpretability. We illustrate examples for which fast predictions of bond dissociation enthalpy and of the identities of radicals formed through cleavage of a molecule’s weakest bond are used in simple physical models of site-selectivity and reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

From Ensemble Climate to Ensemble Impacts

Many climate-risk tools rely on ensemble mean projections or endpoint climate snapshots to characterize future hazards. Although convenient for communication, these representations remove the statistical, temporal, and physical information that real infrastructure systems respond to. Infrastructure degradation and failure arise from extremes, sequences, cumulative stress, compound hazards, and nonlinear fragility relationships, none of which survive ensemble averaging or temporal compression. Power-system failure statistics and cascading failure models further show that infrastructure risk is dominated by tail events and path-dependent dynamics rather than by mean conditions. This paper demonstrates why ensemble mean or endpoint-only climate representations are mathematically and physically inconsistent with engineering-grade risk analysis. We outline a model-resolved, time-series-based workflow that preserves extremes, variability, and sequencing by propagating each climate-model realization independently through hazard formation, exposure, fragility, and cascading failure mechanisms. Taking the ensemble of impacts—rather than the ensemble of climate—provides a defensible, physically coherent foundation for infrastructure resilience planning, regulatory compliance, and long-term investment decisions.

54 - ENVIRONMENTAL SCIENCES/GLOBAL CLIMATE CHANGE ↗
DOE OSTI2025

Combining physics-based and data-driven models for quantitatively accurate plasma profile prediction that extrapolates well; with application to DIII-D, AUG, and ITER tokamaks

For design, scenario planning, and control, ITER and all other envisioned tokamaks rely on a variety of statistical and physics-based models to extrapolate to unseen regimes; most notably from low plasma current to high. A 'meta-learning' methodology for combining the accuracy of data-driven models with the generalizability of physics-based models is described and tested, yielding a 5–10 percent improvement in performance beyond either alone for the task of extrapolating time-dependent plasma profile prediction from low- to high- plasma current DIII-D tokamak discharges. Meanwhile, it is shown that both machine learning models extrapolated far-distribution and state-of-the-art 'physics-based' profile predictors fare worse than merely assuming plasma profiles do not change from their initial values. Finally, a variety of other mechanisms for helping data-driven models generalize—transfer learning, adding contextual information from physics simulators, and adding data from the ASDEX Upgrade tokamak—are attempted for similar extrapolation tasks but, in the methodology used in this paper, yield no significant improvement beyond simple data-driven models. Results are summarized in figures 15 and 16.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Visualization of hydraulic fracture using physics-informed clustering to process ultrasonic shear waves

Ultrasonic transmission is sensitive to the spatial variation in mechanical properties of materials due to the presence of cracks/fractures. Wave propagation through fractured media introduces changes in the frequency content, travel time and transmission coefficient of the wave. A workflow based on physics-informed unsupervised learning is developed to process the transmitted ultrasonic-shear waveforms to non-invasively visualize the geomechanical alterations due to hydraulic fracturing. Novelty of the work involves the assignment of both statistically consistent and physically consistent clusters to the measurements of shear waveforms acquired across the one axial and two frontal planes. Physically consistent/relevant information is incorporated by considering the travel time of the peak of spectral energy and transmission coefficient of the transmitted waveform. The proposed workflow generates maps of geomechanical alterations across the frontal and axial planes of the sample. The outputs of the workflow are in good agreement with independent techniques viz. acoustic emission and X-ray computed tomography. Finally, the proposed workflow can be adapted for improved fracture characterization in the subsurface when processing sonic-logging, cross-wellbore seismic or surface seismic waveform data.

42 ENGINEERING↗
DOE OSTI2022

Establishing temperature from radiance of dynamically compressed metals

Precise temperature determination is a significant challenge in extreme environments of dynamic compression studies. How can radiance measurements taken in high-pressure shock experiments constrain temperature in a meaningful and physically consistent way? Experiments maintaining sample compression against a transparent window can be tailored to present a uniform measurement area with uncertain spectral emissivity. We compare several methods to analyze radiance collected at multiple wavelengths, applying statistical methods and physical principles to improve temperature inference. With proper radiance collection and analysis, dynamic temperature uncertainties become comparable to thermomechanical ambiguities of the emitting surface.

36 MATERIALS SCIENCE↗
NASA NTRS1989

The generation of surface targets with specified surface statistics

Results are presented from efforts to generate physical surfaces from known or desired surface statistical properties, proceeding from previous work on the generation of random surfaces for use in computer simulations. The known statistical surface is extended using a bicubic spline technique; these results are interfaced with a numerically controlled machine in order to generate the physical surface. A portion of a complete surface with Gaussian statistics was constructed and tested to measure conformity to the desired statistics.

Rochier, J. D.↗
NASA NTRS2013

Statistical Analyses of Raw Material Data for MTM45-1/CF7442A-36% RW: CMH Cure Cycle

This report describes statistical characterization of physical properties of the composite material system MTM45-1/CF7442A, which has been tested and is currently being considered for use on spacecraft structures. This composite system is made of 6K plain weave graphite fibers in a highly toughened resin system. This report summarizes the distribution types and statistical details of the tests and the conditions for the experimental data generated. These distributions will be used in multivariate regression analyses to help determine material and design allowables for similar material systems and to establish a procedure for other material systems. Additionally, these distributions will be used in future probabilistic analyses of spacecraft structures. The specific properties that are characterized are the ultimate strength, modulus, and Poisson􀂶s ratio by using a commercially available statistical package. Results are displayed using graphical and semigraphical methods and are included in the accompanying appendixes.

Coroneos, Rula↗
DOE OSTI2023

Developing and applying quantifiable metrics for diagnostic and experiment design on Z

This project applies methods in Bayesian inference and modern statistical methods to quantify the value of new experimental data, in the form of new or modified diagnostic configurations and/or experiment designs. We demonstrate experiment design methods that can be used to identify the highest priority diagnostic improvements or experimental data to obtain in order to reduce uncertainties on critical inferred experimental quantities and select the best course of action to distinguish between competing physical models. Bayesian statistics and information theory provide the foundation for developing the necessary metrics, using two high impact experimental platforms on Z as exemplars to develop and illustrate the technique. We emphasize that the general methodology is extensible to new diagnostics (provided synthetic models are available), as well as additional platforms. We also discuss initial scoping of additional applications that began development in the last year of this LDRD.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A statistical analysis of the COHERENT data and applications to new physics

The observation of coherent elastic neutrino nucleus scattering (CEvNS) by the COHERENT collaboration in 2017 has opened a new window to both test Standard Model predictions at relatively low energies and probe new physics scenarios. Our investigations show, however, that a careful treatment of the statistical methods used to analyze the data is essential to derive correct constraints and bounds on new physics parameters. In this manuscript we perform a detailed analysis of the publicly available COHERENT CsI data making use of all available background data. We point out that Wilks’ theorem is not fulfilled in general and a calculation of the confidence regions via Monte Carlo simulations following a Feldman-Cousins procedure is necessary. As an example for the necessity of this approach to test new physics scenarios we quantify the allowed ranges for several scenarios with neutrino non-standard interactions. Furthermore, we provide accompanying code to enable an easy implementation of other new physics scenarios as well as data files of our results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Efficient computation of N -point correlation functions in D dimensions

We present efficient algorithms for computing the N-point correlation functions (NPCFs) of random fields in arbitrary D-dimensional homogeneous and isotropic spaces. Such statistics appear throughout the physical sciences and provide a natural tool to describe stochastic processes. Typically, algorithms for computing the NPCF components have $\mathscr O$(n N ) complexity (for a dataset containing n particles); their application is thus computationally infeasible unless N is small. By projecting the statistic onto a suitably defined angular basis, we show that the estimators can be written in a separable form, with complexity $\mathscr O$(n 2 ) or $\mathscr O$(n g log n g ) if evaluated using a Fast Fourier Transform on a grid of size n g . Our decomposition is built upon the D-dimensional hyperspherical harmonics; these form a complete basis on the (D – 1) sphere and are intrinsically related to angular momentum operators. Concatenation of (N – 1) such harmonics gives states of definite combined angular momentum, forming a natural separable basis for the NPCF. As N and D grow, the number of basis components quickly becomes large, providing a practical limitation to this (and all other) approaches: However, the dimensionality is greatly reduced in the presence of symmetries; for example, isotropic correlation functions require only states of zero combined angular momentum. We provide a Julia package implementing our estimators and show how they can be applied to a variety of scenarios within cosmology and fluid dynamics. The efficiency of such estimators will allow higher-order correlators to become a standard tool in the analysis of random fields.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2006

Statistical Analyses of Satellite Cloud Object Data from CERES: Tropical Convective Cloud Objects During 1998 El Nino and Validation of the Fixed Anvil Temperature Hypothesis - Part II

Characteristics of tropical deep convective cloud objects observed over the tropical Pacific during January-August 1998 are examined using the Tropical Rainfall Measuring Mission/ Clouds and the Earth s Radiant Energy System single scanner footprint (SSF) data. These characteristics include the frequencies of occurrence and statistical distributions of cloud physical properties. Their variations with cloud-object size, sea surface temperature (SST), and satellite precessing cycle are analyzed in detail. A cloud object is defined as a contiguous patch of the Earth composed of satellite footprints within a single dominant cloud-system type. It is found that statistical distributions of cloud physical properties are significantly different among three size categories of cloud objects with equivalent diameters of 100 - 150 km (small), 150 - 300 km (medium), and > 300 km (large), respectively, except for the distributions of ice particle size. The distributions for the larger-size category of cloud objects are more skewed towards high SSTs, high cloud tops, low cloud-top temperature, large ice water path, high cloud optical depth, low outgoing longwave (LW) radiation, and high albedo than the smaller-size category. As SST varied from one satellite precessing cycle to another, the changes in macrophysical properties of cloud objects over the entire tropical Pacific were small for the large-size category of cloud objects, relative to those of the small- and medium-size categories. This result suggests that the fixed anvil temperature hypothesis of Hartmann and Larson may be valid for the large-size category. Combining with the result that a higher percentage of the large-size category of cloud objects occurs during higher SST subperiods, this implies that macrophysical properties of cloud objects would be less sensitive to further warming of the climate. On the other hand, when cloud objects are classified according to SSTs where large-scale dynamics plays important roles, statistical characteristics of cloud microphysical properties, optical depth and albedo are not sensitive to the SST, but those of cloud macrophysical properties are strongly dependent upon the SST. Frequency distributions of vertical velocity from the European Center for Medium-range Weather Forecasts model that is matched to each cloud object are used to interpret some of the findings in this study.

Xu, Kuan-Man↗
DOE OSTI2020

Hierarchical, rotation‐equivariant neural networks to select structural models of protein complexes

Abstract Predicting the structure of multi‐protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage predefined structural features to distinguish accurate structural models from less accurate ones. This raises the question of whether it is possible to learn characteristics of accurate models directly from atomic coordinates of protein complexes, with no prior assumptions. Here we introduce a machine learning method that learns directly from the 3D positions of all atoms to identify accurate models of protein complexes, without using any precomputed physics‐inspired or statistical terms. Our neural network architecture combines multiple ingredients that together enable end‐to‐end learning from molecular structures containing tens of thousands of atoms: a point‐based representation of atoms, equivariance with respect to rotation and translation, local convolutions, and hierarchical subsampling operations. When used in combination with previously developed scoring functions, our network substantially improves the identification of accurate structural models among a large set of possible models. Our network can also be used to predict the accuracy of a given structural model in absolute terms. The architecture we present is readily applicable to other tasks involving learning on 3D structures of large atomic systems.

Eismann, Stephan↗
DOE OSTI2026

Virtual refrigerant charge sensing algorithm for residential CO₂ heat pumps

Natural refrigerants are increasingly adopted in next-generation heat pump systems, among which CO₂ heat pumps have attracted significant attention. However, due to their high operating pressures, the leakage risk is higher, resulting in undercharge conditions and degraded heat pump performance. Thus, developing an accurate refrigerant charge level detection technique is necessary to guarantee safe and efficient operation. Although virtual refrigerant charge (VRC) level calculation algorithms for CO₂ heat pumps exist, they typically rely on empirically selected features without a systematic selection framework, leading to multicollinearity and potential overfitting, which limit their prediction accuracy and generalizability. To address these issues, this study proposes a VRC algorithm framework with a systematic feature selection method that identifies physically meaningful and statistically significant features, and is applied using a residential CO₂ heat pump as a case study. The method is extended from previous work on conventional refrigerants to account for charge behavior in CO₂ gas coolers. The selected features include gas cooler outlet density, evaporator pressure, and superheat temperature. The results demonstrate that the proposed feature selection method significantly improves prediction accuracy compared to existing VRC approaches. A relatively small training dataset (∼30 samples) is sufficient for feature identification and model development. The developed algorithm achieves less than 3% prediction error under both undercharge and overcharge conditions, representing reductions of 46.7% and 35.3% compared to two recent reference VRC algorithms for transcritical CO₂ heat pumps reported in the literature. The proposed algorithm and feature selection method enhance leakage detection capability, facilitate the deployment of CO₂ heat pump systems, and contribute to reduced energy waste and maintenance costs.

Guo, Fangzhou [Lawrence Berkeley National Laborato↗
DOE OSTI2023

A better way to define dark matter haloes

ABSTRACT Dark matter haloes have long been recognized as one of the fundamental building blocks of large-scale structure formation models. Despite their importance – or perhaps because of it! – halo definitions continue to evolve towards more physically motivated criteria. Here, we propose a new definition that is physically motivated, effectively unique, and parameter-free: ‘A dark matter halo is comprised of the collection of particles orbiting in their own self-generated potential’. This definition is enabled by the fact that, even with as few as ≈300 particles per halo, nearly every particle in the vicinity of a halo can be uniquely classified as either orbiting or infalling based on its dynamical history. For brevity, we refer to haloes selected in this way as physical haloes. We demonstrate that (1) the mass function of physical haloes is Press–Schechter, provided the critical threshold for collapse is allowed to vary slowly with peak height; and (2) the peak-background split prediction of the clustering amplitude of physical haloes is statistically consistent with the simulation data, with accuracy no worse than ≈5 per cent.

Astronomy & Astrophysics↗
DOE OSTI2021

Toward Robust and Routine Determination of Mw for Small Earthquakes: Application to the 2020 Mw 5.7 Magna, Utah, Seismic Sequence

To better characterize seismic hazard, particularly, for induced seismicity, there is an increasing interest in methods to estimate moment magnitude (M w ) for small earthquakes. M w is generally preferred over other magnitude types, but, it is difficult to estimate M w for earthquakes with local magnitude (M L ) <3-3.5, using conventional moment tensor (MT) inversion. The 2020 M ww 5.7 Magna, Utah, seismic sequence provides an opportunity to illustrate and evaluate the value of spectral methods for this purpose. Starting with a high-quality seismic catalog of 2103 earthquakes (M L <5.6), we estimate M w using two independent spectral methods—one based on direct waves, yielding M w,direct , and the other based on coda waves, yielding M w,coda . For the direct-wave method, we present a non-parametric (NP) inversion scheme that solves for apparent geometrical spreading, G(R), and site effects (S), similar to other NP procedures that have been used to calibrate regional M L scales. The NP inversion is constrained using M ws derived from MTs for nine events in the Magna sequence. We recover statistically robust and physically reasonable G(R) and S and compute M w,direct for 635 Magna earthquakes down to M L 0.7. For the coda-wave method, we consider two separate calibration schemes involving previous MT solutions and compute M w,coda for 311 earthquakes down to M L 1.0. For 280 of the events that were processed with both methods—M w,direct and M w,coda —are strongly correlated (r = 0.98), with a mean difference of only 0.05. We compare M w,direct and M w,coda with M L and find reasonably good agreement for M L <3.6 with the theoretically predicted relationship of M w =(2/3)M L +C, in which C is a regional constant. Our results imply that seismic network operators can use spectral-based M w estimates to replace M L estimates for events with M L ≥1.0, and possibly smaller. The main requirement is the existence of a small number of MT solutions for calibration purposes.

58 GEOSCIENCES↗