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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids

In this work, we introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical deformation and flow processes. The proposed framework utilizes a hypothesized coarse-graining methodology with manifold learning and surrogate-based optimization techniques. Coarse-grained high-dimensional data describing quantities of interest of the multiscale models are projected onto a nonlinear manifold whose geometric and topological structure is exploited for measuring behavioral discrepancies in the form of manifold distances. A surrogate model is constructed using Gaussian process regression to identify a mapping between stochastic parameters and distances. Derivative-free optimization is employed to adaptively identify a unique set of parameters of the upper-scale model capable of rapidly reproducing the system's behavior while maintaining consistency with coarse-grained atomic-level simulations. The proposed method is applied to learn the parameters of the shear transformation zone (STZ) theory of plasticity that describes plastic deformation in amorphous solids as well as coarse-graining parameters needed to translate between atomistic and continuum representations. We show that the methodology is able to successfully link coarse-grained microscale simulations to macroscale observables and achieve a high-level of parity between the models across scales.

36 MATERIALS SCIENCE↗
DOE OSTI2022

AI-assisted optimization of the ECCE tracking system at the Electron Ion Collider

The Electron-Ion Collider (EIC) is a cutting-edge accelerator facility that will study the nature of the “glue” that binds the building blocks of the visible matter in the universe. The proposed experiment will be realized at Brookhaven National Laboratory in approximately 10 years from now, with detector design and R&D currently ongoing. Notably, EIC is one of the first large-scale facilities to leverage Artificial Intelligence (AI) already starting from the design and R&D phases. The EIC Comprehensive Chromodynamics Experiment (ECCE) is a consortium that proposed a detector design based on a 1.5 T solenoid. The EIC detector proposal review concluded that the ECCE design will serve as the reference design for an EIC detector. Herein we describe a comprehensive optimization of the ECCE tracker using AI. The work required a complex parametrization of the simulated detector system. Herein our approach dealt with an optimization problem in a multidimensional design space driven by multiple objectives that encode the detector performance, while satisfying several mechanical constraints. We describe our strategy and show results obtained for the ECCE tracking system. The AI-assisted design is agnostic to the simulation framework and can be extended to other sub-detectors or to a system of sub-detectors to further optimize the performance of the EIC detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Machine Learning on a Robotic Platform for the Design of Polymer–Protein Hybrids

Polymer–protein hybrids are intriguing materials that can bolster protein stability in non-native environments, thereby enhancing their utility in diverse medicinal, commercial, and industrial applications. One stabilization strategy involves designing synthetic random copolymers with compositions attuned to the protein surface, but rational design is complicated by the vast chemical and composition space. Here, a strategy is reported to design protein-stabilizing copolymers based on active machine learning, facilitated by automated material synthesis and characterization platforms. The versatility and robustness of the approach is demonstrated by the successful identification of copolymers that preserve, or even enhance, the activity of three chemically distinct enzymes following exposure to thermal denaturing conditions. Although systematic screening results in mixed success, active learning appropriately identifies unique and effective copolymer chemistries for the stabilization of each enzyme. Overall, this work broadens the capabilities to design fit-for-purpose synthetic copolymers that promote or otherwise manipulate protein activity, with extensions toward the design of robust polymer–protein hybrid materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A deep learning-based Bayesian framework for high-resolution calibration of building energy models

Calibrating building energy models (BEMs), i.e., closing discrepancy between modeling and field measurements, is of significance to support its applications in building sustainability and resilience analysis. However, as being widely used in practice, current Bayesian calibration is mostly performed in low-resolution (annual or monthly), instead of high-resolution (hourly or sub-hourly), which is crucial to support emerging BEM applications, such as building-renewable energy integration (demand response) and smart control. This is attributable to the gaps in current Bayesian calibration process, including (1) difficulty in supporting reliable high-resolution calibration with over-parameterization and multi-solution issues, (2) inadequacy of meta-model to capture temporal building dynamics in high-resolution, and (3) excessive computational burdens of covariance matrix calculation in Bayesian inference. Therefore, to close these gaps, this research proposes a novel deep learning-based Bayesian calibration framework, involving pre-calibration mechanism, Long Short-Term Memory as surrogate models, and simplified covariance matrix calculation, to calibrate BEMs in high temporal resolution (i.e., hourly) with enhanced accuracy and computational efficiency. Finally, the case study demonstrates its effectiveness to match modeling outcomes with measurements and realize CV-RMSE of < 30 % and NMBE of < 6 % in hourly resolution, as well as a significant reduction of calibration time (by > 99 %, from > 600 h to ~ 1.5 h).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Forest aboveground biomass estimation through integration of sentinel-2 and PALSAR-2 time series: assessing models trained on GEDI and field inventory benchmarks

Accurate and spatially explicit forest Aboveground Biomass (AGB) mapping through remote sensing is critical for quantifying terrestrial carbon stocks and informing effective forest management strategies. However, AGB estimation in dense forests with complex terrain remains challenging due to satellite sensor signal saturation problem (saturation issue occurs in high biomass forests), structural complexity, and limited ground truth for calibration. This study presents a novel framework that integrates multi-temporal Sentinel-2 optical imagery, ALOS PALSAR-2 Synthetic Aperture Radar (SAR) data, and topographic variables with explainable Machine Learning to map AGB across mountainous forests within subtropical and temperate oceanic climate zones of Mexico. We evaluate the effects of temporal granularity and sensor synergy by comparing multiple temporal inputs and sensor configurations (Sentinel-2, PALSAR-2, and their fusion), and assess model performance using two reference datasets: NASA GEDI LiDAR-derived biomass and Mexico’s National Forest and Soil Inventory (INFyS). Our results showed that models trained on INFyS consistently outperformed those trained on GEDI, highlighting limitations in GEDI’s reliability in biomass estimates within this study region. Furthermore, the integration of Sentinel-2 and PALSAR-2 provided improved predictions compared to single-sensor models, particularly when combined with temporally explicit yearly statistics. The best-performing model, which was trained on INFyS data, and considered both Sentinel-2 and PALSAR-2 yearly statistics, as well as topographic variables, achieved an R2 of 0.64, RMSE of 51.10 Mg/ha, and relative RMSE (rRMSE) of 58.69%. Explainable ML analysis identified Sentinel-2 spectral indices and topographic features as key predictors, while PALSAR-2 metrics provided complementary information, partially mitigating saturation effects in high-biomass areas. Specifically, integrating both sensors substantially improved AGB estimation in high biomass forest (≥200 Mg/ha), yielding 98% gains over optical-only model, with resulting estimates exceeding GEDI L4B by 29% and ESA-CCI-BIOMASS by 174%. Terrain-stratified analysis indicated close agreement with GEDI in low-slope areas, with increasing divergence as slope steepness increased, while estimates remained consistently higher than ESA-CCI-BIOMASS across all slope classes. The proposed approach advances multi-sensor fusion and temporal feature engineering for AGB mapping using open-access satellite datasets, providing a scalable and reproducible framework for annual biomass monitoring in topographically complex mountainous forests. The resulting 25 m resolution biomass product has the potential to provide spatially detailed information for forest monitoring and may support applications in carbon accounting and forest management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Advanced techniques in automated high-resolution scanning transmission electron microscopy

Scanning transmission electron microscopy is a common tool used to study the atomic structure of materials. It is an inherently multimodal tool allowing for the simultaneous acquisition of multiple information channels. Despite its versatility, however, experimental workflows currently rely heavily on experienced human operators and can only acquire data from small regions of a sample at a time. Here, we demonstrate a flexible pipeline-based system for high-throughput acquisition of atomic-resolution structural data using an all-piezo sample stage applied to large-scale imaging of nanoparticles and multimodal data acquisition. As a result, the system is available as part of the user program of the Molecular Foundry at Lawrence Berkeley National Laboratory.

4D-STEM↗
DOE OSTI2024

Structural mode coupling in perovskite oxides using hypothesis-driven active learning

Abstract Finding the ground-state structure with minimum energy is paramount to designing any material. In ABO 3 -type perovskite oxides with Pnma symmetry, the lowest energy phase is driven by an inherent trilinear coupling between the two primary order parameters such as rotation and tilt with antiferroelectric displacement of the A-site cations as established via hybrid improper ferroelectric mechanism. Conventionally, finding the relevant mode coupling driving phase transition requires performing first-principles calculations which is computationally time-consuming as well as expensive. It involves following an intuitive iterative hit and trial method of (a) adding two or multiple mode vectors, followed by (b) evaluating which combination would lead to the ground-state energy. In this study, we show how a hypothesis-driven active learning framework can identify suitable mode couplings within the Landau free energy expansion with minimal information on amplitudes of modes for a series of double perovskite oxides with A-site layered, columnar and rocksalt ordering. This scheme is expected to be applicable universally for understanding atomistic mechanisms derived from various structural mode couplings behind functionalities, for e.g. polarization, magnetization and metal–insulator transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

PINNSTRIPES (Physics-Informed Neural Network SurrogaTe for Rapidly Identifying Parameters in Energy Systems) [SWR-22-12]

Energy systems models typically take the form of complex partial differential equations which make multiple forward calculations prohibitively expensive. Fast and data-efficient construction of surrogate models is of utmost importance for applications that require parameter exploration such as design optimization and Bayesian calibration. In presence of a large number of parameters, surrogate models that capture correct dependencies may be difficult to construct with traditional techniques. The issue is addressed here with the formulation of the surrogate model constructed via Physics-Informed Neural Networks (PINN) which capture the dependence with respect to the parameters to estimate, while using a limited amount of data. Since forward evaluations of the surrogate model are cheap, parameter exploration is made inexpensive, even when considering a large number of parameters.

Hassanaly, Malik↗
DOE OSTI2021

LANL update to 239 Pu in the fast energy range [Slides]

Researchers are in the process of updating the Pu cross sections in the fast energy range (complementing the work of IAEA / INDEN / ORNL lower energy work in the resonance range). LANL is overhauling its evaluation tools (CoH, CGMF, DeCE, Kalman, NEXUS, PySOK, SOK) and focusing on consistency throughout evaluation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗