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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Integrated Simulation Framework for Additively Manufactured Ti-6Al-4V: Melt Pool Dynamics, Microstructure, Solid-State Phase Transformation, and Microelastic Response

In this work, to accelerate the establishment of fundamental understanding of the additive manufacturing (AM) process and its influence on microstructural evolution and related properties, we develop a multiphysics and multiscale modeling framework that integrates: (1) a high-fidelity powder-scale three-dimensional simulation of transient heat transfer and melt flow dynamics, (2) cellular automaton simulation of solidification grain structure and texture, (3) phase-field modeling of precipitation and dissolution of second-phase precipitate during repeated thermal cycles, and (4) microstructure-based micro- and mesoscopic elastic response calculation. Using Ti-6Al-4V as a model system, we demonstrate the application of the integrated framework to simulate complex microstructure evolution during a single-track laser powder bed fusion process and the associated mechanical response. Our modeling framework successfully captures the solidification β grain structure as a function of laser power and scanning speed, α precipitation upon subsequent cooling with different rates, and elastic response of the resulting (α + β) two-phase microstructure. The key features of solidification and second-phase precipitate microstructures, and their dependence on processing parameters, agree well with existing experimental observations. Finally, the established modeling framework is generally applicable to other metallic materials fabricated by AM.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Non-invertible Symmetries and their Applications (Final Report)

Symmetries have long been a staple of theoretical physics. Recent developments have led to extensions of the notion of symmetry to so-called generalized symmetries, a particularly interesting class of which are non-invertible symmetries. Whereas traditional symmetries form a group—a mathematical structure capturing the intuition that the composition of two symmetry transformations is another symmetry transformation, and that every symmetry transformation can be undone by an inverse transformation—non-invertible symmetries have the interesting property that they do not form a group. The current award was used to pursue the study of non-invertible symmetries, focusing on both their mathematical framework and physical applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Systems Analysis Approach to Polyethylene Terephthalate and Olefin Plastics Supply Chains in the Circular Economy: A Review of Data Sets and Models

The environmental and economic impacts of implementing a circular economy in plastic waste supply chains are not well understood. The proposed systems analysis framework assesses environmental, social, and economic impacts of plastic waste supply chains in a circular economy. The first objective of this article is to identify datasets, models and knowledge gaps associated with waste plastic supply chain processes, mainly in the U.S. Our literature review indicated that the best datasets exist for virgin plastic resin production, mechanical recycling, landfilling, and incineration, with materials recovery facility being intermediate, and with chemical recycling the lowest. The second objective of this article is to develop an illustrative application of the framework by conducting a preliminary systems analysis of PET bottles with closed-loop recycling. Here, the preliminary systems analysis of PET bottles utilized a linear programming optimization method. Our optimization model indicated that both chemical and mechanical recycling processes are needed to achieve a true circular economy of PET bottles with the least greenhouse gas emissions, specifically reductions of 24% when compared with the linear economy. Good quality and standardized life cycle assessment and techno-economic analysis studies are needed to better understand the environmental, economic, and social impacts of advanced sorting and chemical recycling technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Photocatalytic metal–organic frameworks for organic transformations

Metal–organic frameworks (MOFs) have attracted increasing attention for applications in heterogeneous photocatalysis. Here, modifications of metal nodes and organic linkers, as well as encapsulation of active species in the pores of MOFs enable the generation of photoactive materials for catalyzing organic transformations. MOF composites integrating noble metal nanoparticles or traditional photoactive semiconductors can combine the advantages of both materials, and also improve the photocatalytic performance via synergistic effects. In this Highlight, we discuss recent examples of photoactive MOFs and their use as photocatalysts for organic reactions.

42 ENGINEERING↗
DOE OSTI2023

Measuring scale-dependent shape anisotropy by coarse-graining: Application to inhomogeneous Rayleigh-Taylor turbulence

Here, we generalize the “filtering spectrum” to probe scales along different directions by spatial coarse-graining. This multidimensional filtering spectrum quantifies the spectral content of flows that are not necessarily homogeneous. From multidimensional spectral information, we propose a simple metric for shape anisotropy at various scales. The method is applied to simulations of two-dimensional (2D) and 3D Rayleigh-Taylor (RT) turbulence, which is inhomogeneous and anisotropic. We show that 3D RT has clear shape anisotropy at large scales with approximately 4:3 vertical to horizontal aspect ratio but tends toward isotropy at small scales as expected. In sharp contrast, we find that RT in 2D simulations, which are still the main modeling framework for many applications, is isotropic at large scales and its shape anisotropy increases at smaller scales where structures tend to be horizontally elongated. While this may be surprising, it is consistent with recent results that large-scale isotropy in 2D RT is due to the generation of a large-scale overturning circulation via an upscale cascade, while small-scale anisotropy is due to the stable stratification resultant from such overturning and the inefficient mixing in 2D.

42 ENGINEERING↗
DOE OSTI2026

Using Explainable Artificial Intelligence to Predict Perovskite Solar Cell Electrical Metastability from Operando Photoluminescence Images in Accelerated Stress Testing

Metal halide perovskite (MHP) solar cells exhibit a metastable response to bias governed by coupled ionic–electronic processes, complicating the conventional reciprocity relation between luminescence intensity and device open-circuit voltage (V oc ). This limits the use of luminescence as a diagnostic for device screening or accelerated stress testing, motivating new approaches that can interpret photoluminescence (PL) signals under nonequilibrium conditions. From the artificial intelligence perspective, we develop an explainable deep learning framework that integrates convolutional neural networks (CNN), long short-term memory (LSTM) layers, and an attention mechanism to learn spatiotemporal features from operando photoluminescence PL image sequences. The model achieves a mean absolute error of ±0.027 V in predicting open-circuit voltage transients and reduces extreme-tail errors by up to 78% compared to physics-based reciprocity calculations. Gradient-weighted Class Activation Mapping (Grad-CAM) provides interpretability by highlighting physically meaningful regions such as electrode edges and emergent defect features. From the engineering application perspective, this framework enables accurate, contactless prediction of device V oc and identification of degradation-relevant features during accelerated aging of perovskite solar cells. This approach demonstrates how explainable AI can enhance operando diagnostics and reliability analysis in photovoltaic devices under nonequilibrium conditions.

14 SOLAR ENERGY↗
DOE OSTI2025

Bayesian Gaussian process inference for neutron spin echo measurement

Neutron spin echo (NSE) spectroscopy provides unique access to microscopic dynamics, but its application is often constrained by low neutron flux, long acquisition times, and significant noise. Here, we present a Bayesian inference approach based on Gaussian process regression (GPR) to reconstruct high-quality spin echo signals from sparse and noisy data by exploiting correlations in reciprocal space. Benchmarks on synthetic datasets and validation with experimental NSE measurements of dendrimers show that GPR suppresses noise, interpolates missing intensity values, and accommodates irregular observations. The method improves accuracy, shortens acquisition times, and enables high-throughput and real-time studies. Beyond NSE, the framework is broadly applicable to other low signal-to-noise ratio scattering techniques, thereby extending the scope of neutron spectroscopy.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
NASA NTRS1996

Investigations into Generalization of Constraint-Based Scheduling Theories with Applications to Space Telescope Observation Scheduling

This final report summarizes research performed under NASA contract NCC 2-531 toward generalization of constraint-based scheduling theories and techniques for application to space telescope observation scheduling problems. Our work into theories and techniques for solution of this class of problems has led to the development of the Heuristic Scheduling Testbed System (HSTS), a software system for integrated planning and scheduling. Within HSTS, planning and scheduling are treated as two complementary aspects of the more general process of constructing a feasible set of behaviors of a target system. We have validated the HSTS approach by applying it to the generation of observation schedules for the Hubble Space Telescope. This report summarizes the HSTS framework and its application to the Hubble Space Telescope domain. First, the HSTS software architecture is described, indicating (1) how the structure and dynamics of a system is modeled in HSTS, (2) how schedules are represented at multiple levels of abstraction, and (3) the problem solving machinery that is provided. Next, the specific scheduler developed within this software architecture for detailed management of Hubble Space Telescope operations is presented. Finally, experimental performance results are given that confirm the utility and practicality of the approach.

Muscettola, Nicola↗
DOE OSTI2025

Designing robust energy policy packages under deep uncertainty: A multi-metric decision support framework

The complexity of transitioning to sustainable energy systems requires policy frameworks capable of balancing multiple objectives while addressing deep uncertainty. However, existing approaches often lack systematic methods to identify combinations of policy levers that remain effective across a wide range of uncertain futures. This paper presents a novel decision support framework that guides the selection of robust policy packages based on their performance across multiple objectives under uncertainty. Our method leverages a large ensemble of scenarios and applies scenario discovery techniques to identify influential policy levers. Here, we introduce new indicators to assess the robustness of policies by evaluating their ability to mitigate adverse outcomes across metrics. These indicators support an iterative process to build a robust policy package. Finally, we map the technological and energy pathways associated with the robust policy package by leveraging an energy system optimization model. We illustrate the application of this framework to the Spanish energy system, providing insights into how specific combinations of policy levers shape decarbonization pathways under uncertainty.

Decision-support method↗
DOE OSTI2025

A Computational Workflow of Elucidating Viral Impact on Mediating Microbial Response to In-situ Experimental Warming: Bridging microbial modeling to carbon and mineral modeling

Viruses are abundant in soils and shape microbial communities in ways that can potentially influence ecosystem processes, yet their contributions to carbon cycling and mineral transformations remain poorly understood. Here we present a multi-phase framework that links virus-host interactions to soil biogeochemistry by combining ecological simulations, genome- and community-scale metabolic modeling, and statistical and machine-learning analyses. We first calibrated microbial abundance profiles under explicit infection scenarios to capture how viral pressure alters community structure, then explored alternative interaction strategies, including kill-the-winner, piggyback-the-winner, and mixed lytic-lysogenic modes, through forward simulations. These ecological shifts were translated into metabolic consequences using exchange fluxes summarized into biologically meaningful categories, while integrated statistical and machine-learning screens elevated subtle but consistent signals. Application of this framework revealed that viral infections shift the balance between organic and inorganic fluxes, redirecting metabolism from diffuse organic transformations toward inorganic pools such as protons and CO 2 , directly linking viral regulation to respiration and soil carbon balance. The roll-up analysis also isolated perturbations in critical mineral ions, including magnesium, manganese, zinc, and copper, which serve as essential enzymatic cofactors. In piggyback-the-winner scenarios, uptake of these ions was strongly suppressed. Contrasting viral strategies produced distinct community structures and metabolic outcomes, from broad suppression under kill-the-winner dynamics to dramatic redistributions under high-lytic and high-gain lysogenic regimes that collapsed vulnerable microbial populations while promoting opportunists. Together, these results provide a tractable path to trace viral perturbations from host abundance shifts to metabolic flux adjustments and ecosystem-scale processes, offering a practical way to include viruses in earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

A framework for quantifying the impact of occupant behavior on energy savings of energy conservation measures

To improve energy efficiency—during new buildings design or during a building retrofit—evaluating the energy savings potential of energy conservation measures (ECMs) is a critical task. In building retrofits, occupant behavior significantly impacts building energy use and is a leading factor in uncertainty when determining the effectiveness of retrofit ECMs. Current simulation-based assessment methods simplify the representation of occupant behavior by using a standard or representative set of static and homogeneous assumptions ignoring the dynamics, stochastics, and diversity of occupant's energy-related behavior in buildings. The simplification contributes to significant gaps between the simulated and measured actual energy performance of buildings. This paper presents a framework for quantifying the impact of occupant behaviors on ECM energy savings using building performance simulation. During the first step of the study, three occupant behavior styles (austerity, normal, and wasteful) were defined to represent different levels of energy consciousness of occupants regarding their interactions with building energy systems (HVAC, windows, lights and plug-in equipment). Next, a simulation workflow was introduced to determine a range of the ECM energy savings. Then, guidance was provided to interpret the range of ECM savings to support ECM decision making. Finally, a pilot study was performed in a real building to demonstrate the application of the framework. Simulation results show that the impact of occupant behaviors on ECM savings vary with the type of ECM. Occupant behavior minimally affects energy savings for ECMs that are technology-driven (the relative savings differ by less than 2%) and have little interaction with the occupants; for ECMs with strong occupant interaction, such as the use of zonal control variable refrigerant flow system and natural ventilation, energy savings are significantly affected by occupant behavior (the relative savings differ by up to 20%). Finally, the study framework provides a novel, holistic approach to assessing the uncertainty of ECM energy savings related to occupant behavior, enabling stakeholders to understand and assess the risk of adopting energy efficiency technologies for new and existing buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2003

Generalized Symbolic Execution for Model Checking and Testing

Modern software systems, which often are concurrent and manipulate complex data structures must be extremely reliable. We present a novel framework based on symbolic execution, for automated checking of such systems. We provide a two-fold generalization of traditional symbolic execution based approaches: one, we define a program instrumentation, which enables standard model checkers to perform symbolic execution; two, we give a novel symbolic execution algorithm that handles dynamically allocated structures (e.g., lists and trees), method preconditions (e.g., acyclicity of lists), data (e.g., integers and strings) and concurrency. The program instrumentation enables a model checker to automatically explore program heap configurations (using a systematic treatment of aliasing) and manipulate logical formulae on program data values (using a decision procedure). We illustrate two applications of our framework: checking correctness of multi-threaded programs that take inputs from unbounded domains with complex structure and generation of non-isomorphic test inputs that satisfy a testing criterion. Our implementation for Java uses the Java PathFinder model checker.

Khurshid, Sarfraz↗
DOE OSTI2023

Insights From Dayflow: A Historical Streamflow Reanalysis Dataset for the Conterminous United States

Abstract Reconstructed historical streamflow time series can supplement limited streamflow gauge observations. However, there are common challenges of typical modeling approaches: process‐based hydrologic models can be data/computation‐intensive, and statistics‐based models can be region/stream‐specific. Here we present a nationally scalable modeling framework integrating the simulated runoff from the Variable Infiltration Capacity (VIC) model with the Routing Application for Parallel computatIon of Discharge (RAPID) routing model leveraging high‐performance computing. We demonstrate an efficient method of assimilating streamflow at US Geological Survey (USGS) streamflow monitoring sites using a simple hierarchical approach in the VIC‐RAPID framework. The result is a reconstructed 36‐year (1980–2015) daily and monthly streamflow dataset (Dayflow) at ∼2.7 million NHDPlusV2 stream reaches in the conterminous US (CONUS). We perform a comprehensive evaluation at 7,526 USGS sites and characterize their error statistics. The results demonstrate that 49% of the USGS sites demonstrate Kling–Gupta Efficiency (KGE) > 0.5 and 58% of the sites show percentage bias within ±20% for the daily naturalized streamflow. Streamflow data assimilation across CONUS shows an overall improvement over naturalized streamflow, notably in the western semiarid‐to‐arid regions. Comparison to other national and global streamflow reanalysis datasets such as the National Water Model and Global Reach‐scale A priori Discharge Estimates for SWOT demonstrates improved KGE, reduced bias, and directions for Dayflow improvements. Investigations of error statistics with key hydrologic, hydroclimatic, and geomorphologic basin characteristics reveal region‐specific patterns which may help improve future framework applications. Overall, Dayflow may enable a better understanding of hydrologic conditions in a changing environment, especially in locations currently not represented by streamflow monitoring networks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

edxia: Microstructure characterisation from quantified SEM-EDS hypermaps

The characterisation of cement paste microstructure is an important step towards understanding durability mechanisms in cementitious materials. Scanning electron microscopy (SEM) coupled with energy dispersive spectroscopy (EDS) is a widely used technique to analyse the microstructure at the micron-scale. However, it is challenging, notably because the characteristic size of many phases is found on a scale smaller than the EDS interaction volume. This work presents a new image analysis framework to identify phases and quantify the microstructure of cementitious materials from SEM-EDS hypermaps. By leveraging domain knowledge, representative points are attributed to phases and mixtures of phases based on ratio plots. Then, quantitative analysis of the microstructure can be carried out (chemical composition, particle size distributions, volume fractions, …). We demonstrate the abilities of the framework, and we present possible applications and extensions of the method. The framework is available as both a graphical interface and a Python code.

36 MATERIALS SCIENCE↗
DOE OSTI2020

DeePKS: A Comprehensive Data-Driven Approach toward Chemically Accurate Density Functional Theory

We propose a general machine learning-based framework for building an accurate and widely applicable energy functional within the framework of generalized Kohn–Sham density functional theory. To this end, we develop a way of training self-consistent models that are capable of taking large datasets from different systems and different kinds of labels. Here, we demonstrate that the functional that results from this training procedure gives chemically accurate predictions on energy, force, dipole, and electron density for a large class of molecules. It can be continuously improved when more and more data are available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Advanced data analysis in inertial confinement fusion and high energy density physics

Bayesian analysis enables flexible and rigorous definition of statistical model assumptions with well-characterized propagation of uncertainties and resulting inferences for single-shot, repeated, or even cross-platform data. This approach has a strong history of application to a variety of problems in physical sciences ranging from inference of particle mass from multi-source high-energy particle data to analysis of black-hole characteristics from gravitational wave observations. The recent adoption of Bayesian statistics for analysis and design of high-energy density physics (HEDP) and inertial confinement fusion (ICF) experiments has provided invaluable gains in expert understanding and experiment performance. In this Review, we discuss the basic theory and practical application of the Bayesian statistics framework. We highlight a variety of studies from the HEDP and ICF literature, demonstrating the power of this technique. Due to the computational complexity of multi-physics models needed to analyze HEDP and ICF experiments, Bayesian inference is often not computationally tractable. Two sections are devoted to a review of statistical approximations, efficient inference algorithms, and data-driven methods, such as deep-learning and dimensionality reduction, which play a significant role in enabling use of the Bayesian framework. We provide additional discussion of various applications of Bayesian and machine learning methods that appear to be sparse in the HEDP and ICF literature constituting possible next steps for the community. We conclude by highlighting community needs, the resolution of which will improve trust in data-driven methods that have proven critical for accelerating the design and discovery cycle in many application areas.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

A Framework for Integrating Quantum Simulation and High Performance Computing

Scientific applications are starting to explore the viability of quantum computing. This exploration typically begins with quantum simulations that can run on existing classical platforms, albeit without the performance advantages of real quantum resources. In the context of high-performance computing (HPC), the incorporation of simulation software can often take advantage of the powerful resources to help scale-up the simulation size. The configuration, installation and operation of these quantum simulation packages on HPC resources can often be rather daunting and increases friction for experimentation by scientific application developers. We describe a framework to help streamline access to quantum simulation software running on HPC resources. This includes an interface for circuit-based quantum computing tasks, as well as the necessary resource management infrastructure to make effective use of the underlying HPC resources. The primary contributions of this work include a classification of different usage models for quantum simulation in an HPC context, a review of the software architecture for our approach and a detailed description of the prototype implementation to experiment with these ideas using two different simulators (TNQVM & NWQ-Sim). We include initial experimental results running on the Frontier supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) using a synthetic workload generated via the SupermarQ quantum benchmarking framework.

Shehata, Amir [ORNL] (ORCID:0000000224531426)↗
DOE OSTI2021

Resilience Framework for Electric Energy Delivery Systems (R.1)

The intent of this document is to provide a Resilience Framework for electrical energy delivery systems which can be applied to Distributed Wind. However, the framework is not limited by application to any resource or system. This framework represents the defined steps to a cyclical process similar in mechanism to both cybersecurity and risk frameworks, while providing a common set of language and process for all stakeholders involved. The need for this Resilience Framework was established in a previous document, “Distributed Wind Resilience Metrics for Electric Energy Delivery Systems.” One important characteristic we see in resilience is the unique needs and perspectives of different systems, geographies, resources, stakeholders, perceived risks, and consequences, which we term the distinctiveness property. This distinctiveness property drives the requirement to have a resilience framework or methodology that can be implemented by different types of organizations and systems. The process or methodology should be cyclic. Recognizing that a system’s resilience is based on finite resources and time, it must continually evolve through this framework’s risk management and capital investment steps at an appropriate pace for its distinctiveness property.

17 WIND ENERGY↗