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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Using Amazon's Elastic Compute Cloud to dynamically scale CMS computational resources

Large international scientific collaborations such as the Compact Muon Solenoid (CMS) experiment at the Large Hadron Collider have traditionally addressed their data reduction and analysis needs by building and maintaining dedicated computational infrastructure. Emerging cloud computing services such as Amazon's Elastic Compute Cloud (EC2) offer short-term CPU and storage resources with costs based on usage. These services allow experiments to purchase computing resources as needed, without significant prior planning and without long term investments in facilities and their management. We have demonstrated that services such as EC2 can successfully be integrated into the production-computing model of CMS, and find that they work very well as worker nodes. The cost-structure and transient nature of EC2 services makes them inappropriate for some CMS production services and functions. We also found that the resources are not truely 'on-demand' as limits and caps on usage are imposed. Our trial workflows allow us to make a cost comparison between EC2 resources and dedicated CMS resources at a University, and conclude that it is most cost effective to purchase dedicated resources for the 'base-line' needs of experiments such as CMS. However, if the ability to use cloud computing resources is built into an experiment's software framework before demand requires their use, cloud computing resources make sense for bursting during times when spikes in usage are required.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Quantum Reinforcement Learning for Volt-VAR Control in Power Distribution Systems

Volt-VAR control (VVC) is crucial in active distribution networks for optimizing voltage profiles and minimizing network losses. While traditional deep reinforcement learning (DRL) algorithms exhibit promise for VVC, they often require extensive computational resources to handle such a high-dimensional problem. As a potential solution, quantum reinforcement learning (QRL) algorithms integrate the computational capabilities of quantum computing into the DRL framework. However, existing QRL algorithms struggle with complex VVC problems due to the limitations of current quantum hardware. To bridge this gap, this paper proposes an innovative QRL algorithm featuring an end-to-end architecture that integrates a classical autoencoder, variational quantum circuits (VQCs), and classical post-processing layers. This design efficiently compresses high-dimensional grid states, enabling VQCs to leverage quantum advantages while producing multiple control device outputs tailored for VVC tasks. Numerical studies on three representative distribution systems verify the effectiveness and scalability of the proposed QRL algorithm, and demonstrate its enhanced performance over classical approaches with only approximately 1% of the parameters. Additionally, the robustness of our developed algorithm is validated through noisy quantum environments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A linear response framework for quantum simulation of bosonic and fermionic correlation functions

Response functions are a fundamental aspect of physics; they represent the link between experimental observations and the underlying quantum many-body state. However, this link is often under-appreciated, as the Lehmann formalism for obtaining response functions in linear response has no direct link to experiment. Within the context of quantum computing, and via a linear response framework, we restore this link by making the experiment an inextricable part of the quantum simulation. This method can be frequency- and momentum-selective, avoids limitations on operators that can be directly measured, and can be more efficient than competing methods. As prototypical examples of response functions, we demonstrate that both bosonic and fermionic Green’s functions can be obtained, and apply these ideas to the study of a charge-density-wave material on the ibm_auckland superconducting quantum computer. The linear response method provides a robust framework for using quantum computers to study systems in physics and chemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

OSCEF: The Open-Source CIM-EARTH Framework User Manual for Version 1.0

Computable general equilibrium (CGE) models are used when studying the impacts of economic activity on climate change and vice versa. These models typically include many countries, each endowed with different amounts of labor and natural resources; the commodities produced by those countries; and international trade and transportation of the commodities among the countries. These models are extended to account for the greenhouse gases emitted from burning fossil fuels. The Open-Source CIM-EARTH Framework (OSCEF) is an open-source framework for formulating large-scale CGE models based on the CIM-EARTH architecture. OSCEF Version 1.0 includes basic processing of social accounting matrices (SAMs), which contain critical input data for CGE models. Section 2 provides a quick installation guide OSCEF and the third-party libraries, as well as execution of the OSCEF test suite and use cases. Section 3 describes the SAM data format and Section 4 highlights the design and usage of a few key application programming interfaces (APIs) in OSCEF.

Choi, Sou-Cheng T.↗
DOE OSTI2023

Chapter 6: Abuse Response of Batteries Subjected to Mechanical Impact

Electrochemical and thermal models to simulate nominal performance and abuse response of lithium-ion cells and batteries have been reported widely in the literature. Studies on mechanical failure of cell components and how such events interact with the electrochemical and thermal response are relatively less common. This chapter outlines a framework developed under the Computer Aided Engineering for Batteries program to couple failure modes resulting from external mechanical loading to the onset and propagation of electrochemical and thermal events that follow. Starting with a scalable approach to implement failure criteria based on thermal, mechanical, and electrochemical thresholds, we highlight the practical importance of these models using case studies at the cell and module level. The chapter also highlights a few gaps in our understanding of the comprehensive response of batteries subjected to mechanical crash events, the stochastic nature of some of these failure events, and our approach to build safety maps that help improve robustness of battery design by capturing the sensitivity of some key design parameters to heat generation rates under different mitigation strategies.

abuse simulations↗
DOE OSTI2015

Semiclassical Virasoro blocks from AdS 3 gravity

We present a unified framework for the holographic computation of Virasoro conformal blocks at large central charge. In particular, we provide bulk constructions that correctly reproduce all semiclassical Virasoro blocks that are known explicitly from conformal field theory computations. The results revolve around the use of geodesic Witten diagrams, recently introduced in [1], evaluated in locally AdS 3 geometries generated by backreaction of heavy operators. We also provide an alternative computation of the heavy-light semiclassical block — in which two external operators become parametrically heavy — as a certain scattering process involving higher spin gauge fields in AdS 3 ; this approach highlights the chiral nature of Virasoro blocks. Finally, these techniques may be systematically extended to compute corrections to these blocks and to interpolate amongst the different semiclassical regimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

FIRM: federated image reconstruction using multimodal tomographic data

Here, we propose a federated algorithm for reconstructing images using multimodal tomographic data sourced from dispersed locations, addressing the challenges of traditional unimodal approaches that are prone to noise and reduced image quality, as well as the limitations of centralized multimodal approaches that require extensive data transfer, leading to significant communication overhead, storage demands, and potential data privacy concerns. Our approach formulates a joint inverse optimization problem incorporating multimodality constraints and solves it in a federated framework through local gradient computations complemented by lightweight central operations, thereby ensuring data decentralization. Leveraging the connection between our federated algorithm and the quadratic penalty method, we introduce an adaptive step-size rule with guaranteed sublinear convergence. Numerical results demonstrate superior computational efficiency and improved image reconstruction quality compared to existing approaches.

federated algorithm↗
DOE OSTI2023

Multistage robust optimization for the day-ahead scheduling of hybrid thermal-hydro-wind-solar systems

The integration of large-scale uncertain and uncontrollable wind and solar power generation has brought new challenges to the operations of modern power systems. In a power system with abundant water resources, hydroelectric generation with high operational flexibility is a powerful tool to promote a higher penetration of wind and solar power generation. In this paper, we study the day-ahead scheduling of a thermal-hydro-wind-solar power system. The uncertainties of renewable energy generation, including uncertain natural water inflow and wind/solar power output, are taken into consideration. We explore how the operational flexibility of hydroelectric generation and the coordination of thermal-hydro power can be utilized to hedge against uncertain wind/solar power under a multistage robust optimization (MRO) framework. To address the computational issue, mixed decision rules are employed to reformulate the original MRO model with a multi-level structure into a bi-level one. Column-and-constraint generation (C &CG) algorithm is extended into the MRO case to solve the bi-level model. The proposed optimization approach is tested in three real-world cases. Furthermore, the computational results demonstrate the capability of hydroelectric generation to promote the accommodation of uncertain wind and solar power.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Forecasting Multi-Wave Epidemics Through Bayesian Inference

We present a simple, near-real-time Bayesian method to infer and forecast a multiwave outbreak, and demonstrate it on the COVID-19 pandemic. The approach uses timely epidemiological data that has been widely available for COVID-19. It provides short-term forecasts of the outbreak’s evolution, which can then be used for medical resource planning. The method postulates one- and multiwave infection models, which are convolved with the incubation-period distribution to yield competing disease models. The disease models’ parameters are estimated via Markov chain Monte Carlo sampling and information-theoretic criteria are used to select between them for use in forecasting. The method is demonstrated on two- and three-wave COVID-19 outbreaks in California, New Mexico and Florida, as observed during Summer-Winter 2020. We find that the method is robust to noise, provides useful forecasts (along with uncertainty bounds) and that it reliably detected when the initial single-wave COVID-19 outbreaks transformed into successive surges as containment efforts in these states failed by the end of Spring 2020.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Five-axis ultrasonic additive manufacturing for nuclear component manufacture

Ultrasonic additive manufacturing (UAM) is a three-dimensional metal printing technology which uses high-frequency vibrations to scrub and weld together both similar and dissimilar metal foils. There is no melting in the process and no special atmosphere requirements are needed. Consequently, dissimilar metals can be joined with little to no intermetallic compound formation, and large components can be manufactured. These attributes have the potential to transform manufacturing of nuclear reactor core components such as control elements for the High Flux Isotope Reactor at Oak Ridge National Laboratory. These components are hybrid structures consisting of an outer cladding layer in contact with the coolant with neutron-absorbing materials inside, such as neutron poisons for reactor control purposes. UAM systems are built into a computer numerical control (CNC) framework to utilize intermittent subtractive processes. These subtractive processes are used to introduce internal features as the component is being built and for net shaping. The CNC framework is also used for controlling the motion of the welding operation. Lastly, it is demonstrated here that curved components with embedded features can be produced using a five-axis code for the welder for the first time.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Tailoring the Properties of a Ni-Based Superalloy via Modification of the Forging Process: an ICME Approach to Fatigue Performance

Traditionally, material design and property modifications are usually associated with compositional changes. However, subtle changes in the manufacturing process parameters can also have a dramatic effect on the resulting material properties. In this work, an integrated computational materials engineering (ICME) framework is adopted to tailor the fatigue performance of a Ni-based superalloy, RR1000. An existing fatigue model is used to identify microstructural features that promote enhanced fatigue life, namely a uniform, fine grain size distribution, random orientation, a distinct grain boundary distribution (specifically high twin boundary density and limited low-angle grain boundaries). A deformation mechanism map and process models for grain boundary engineering of RR1000 are used to identify the optimal thermo-mechanical processing parameters to realize these desirable microstructural features. For validation, small-scale forgings of RR1000 were produced and heat-treated to attain fine grain and coarse grain microstructures that represent the conventionally processed and grain boundary engineered (GBE) conditions, respectively. For each of the four microstructural variants of RR1000, the twin density and grain size were characterized and were in agreement with the desired microstructural attributes. In order to validate the deformation mechanisms and fatigue behavior of the material, high-resolution digital image correlation was performed to generate strain maps relative to the microstructural features. The high density of twin boundaries was confirmed to inhibit the length of slip bands, which is directly attributed to extended fatigue life. Thus, this study demonstrated the successful role of models, both process and performance, in the design and manufacture of Ni-based superalloy disk forgings.

36 MATERIALS SCIENCE↗
DOE OSTI2025

PowderJet: Spherical metal powder production via multi-orifice droplet-on-demand metal jetting

Leading metal additive manufacturing techniques, such as laser powder bed fusion and directed energy deposition, rely on high-quality spherical metal powders. However, traditional powder production methods like gas atomization face limitations, including low in-spec yield, asphericity, and internal porosity. We introduce PowderJet, a powder production platform that uses electromagnetic pulses to eject liquid metal droplets from a multi-orifice nozzle. Unlike stochastic methods, PowderJet tightly controls powder size, distribution, and purity through a droplet-on-demand approach. We detail the system’s design, operation, and performance using a combined experimental and computational fluid dynamics (CFD) framework. Initial results with Al4008 and Cu110 alloys demonstrate successful production, yielding unsieved aluminum powder batches with a mean diameter of 200 µm and a narrow size distribution (15 µm standard deviation). The produced powders are highly spherical, achieving a roundness > 0.95. PowderJet operates with a small melt volume (3 mL) and supports continuous refilling, enabling production rates between 30 and 140 cm³/hr depending on jetting frequency, number of orifices and particle size. CFD simulations show that future systems could achieve rates exceeding 1000 cm³/hr for particle sizes as small as 40 µm. PowderJet’s high yield of in-spec powder makes it ideal for producing precious or hazardous materials that are inefficient to manufacture using conventional methods. This platform offers a scalable, precise, and efficient solution for producing high-quality powders tailored for advanced manufacturing applications.

Atomization↗
DOE OSTI2021

An extended polynomial chaos expansion for PDF characterization and variation with aleatory and epistemic uncertainties

This paper presents an extended polynomial chaos formalism for epistemic uncertainties and a new framework for evaluating sensitivities and variations of output probability density functions (PDF) to uncertainty in probabilistic models of input variables. An ”extended” polynomial chaos expansion (PCE) approach is developed that accounts for both aleatory and epistemic uncertainties, modeled as random variables, thus allowing a unified treatment of both types of uncertainty. We explore in particular epistemic uncertainty associated with the choice of prior probabilistic models for input parameters. A PCE-based Kernel Density (KDE) construction provides a composite map from the PCE coefficients and germ to the PDF of quantities of interest (QoI). Here, the sensitivities of these PDF with respect to the input parameters are then evaluated. Input parameters of the probabilistic models are considered. By sampling over the epistemic random variable, a family of PDFs is generated and the failure probability is itself estimated as a random variable with its own PCE. Integrating epistemic uncertainties within the PCE framework results in a computationally efficient paradigm for propagation and sensitivity evaluation. Two typical illustrative examples are used to demonstrate the proposed approach.

Aleatory uncertainty↗
DOE OSTI2022

Towards sharp error analysis of extended Lagrangian molecular dynamics

The extended Lagrangian molecular dynamics (XLMD) method provides a useful framework for reducing the computational cost of a class of molecular dynamics simulations with constrained latent variables. The XLMD method relaxes the constraints by introducing a fictitious mass ε for the latent variables and solving a set of singularly perturbed ordinary differential equations. While favorable numerical performance of XLMD has been demonstrated in several different contexts in the past decade, mathematical analysis of the method remains scarce. Here, we propose the first error analysis of the XLMD method in the context of a classical polarizable force field model. While the dynamics with respect to the atomic degrees of freedom are general and nonlinear, the key mathematical simplification of the polarizable force field model is that the constraints on the latent variables are given by a linear system of equations. We prove that when the initial value of the latent variables is compatible in a sense that we define, XLMD converges as the fictitious mass ε is made small with $\mathscr{O}$(ε) error for the atomic degrees of freedom and with $\mathscr{O}$($\sqrt{ε}$) error for the latent variables, when the dimension of the latent variable d' is 1. Furthermore, when the initial value of the latent variables is improved to be optimally compatible in a certain sense, we prove that the convergence rate can be improved to $\mathscr{O}$(ε) for the latent variables as well. Numerical results verify that both estimates are sharp not only for d'=1, but also for arbitrary d'. In the setting of general d', we do obtain convergence, but with the non-sharp rate of $\mathscr{O}$($\sqrt{ε}$) for both the atomic and latent variables.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Deep reinforcement learning for optimal control of induction welding process

Optimizing induction welding (IW) process parameters for the application of joining thermoplastic composites is challenging as it requires achieving complex spatiotemporal thermal characteristics along the weld-line to obtain desired weld quality. We formulate an optimal control problem which captures these requirements and seeks to optimize the IW coil speed using a fast-acting dynamic IW process model. We develop a novel Deep Reinforcement Learning (DRL) framework to solve this computationally challenging control problem and demonstrate via simulation study that the learned DRL feedback control policy results in better spatiotemporal thermal characteristics as compared to the current state-of-the-art.

36 MATERIALS SCIENCE↗
DOE OSTI2025

CALPHAD-based ICME design of single-step aging to enhance mechanical strength of WAAM Haynes 282

To match the strength of wire-arc additive manufactured Haynes 282 to its wrought counterpart via a single-step aging heat treatment, the CALPHAD (Calculation of Phase Diagrams) method is integrated with physics-based process-structure-property models and experimental validation. The integrated computational materials engineering (ICME) framework simulates the effects of aging on γ′ and M 23 C 6 precipitation and the resulting yield strength. To improve simulation reliability, the interfacial energies between γ/γ′ and γ/M 23 C 6 carbides were estimated by comparison with precipitation kinetic modeling and measured precipitate sizes. γ′ and M23C6 were found to precipitate simultaneously between 640 and 860 °C, producing microstructures similar to those produced by two-step aging. The optimal γ′ size for peak yield stress was calculated to be 20–23 nm. WAAM Haynes 282 aged at 780 °C for 50 h exceeded the mechanical performance of its wrought counterpart subjected to two-step aging, though desired properties can also be achieved at 800 °C for 16 h or less. The error in yield strength is less than 20 MPa, demonstrating good agreement between the modeling framework and experiments. Creep studies showed that WAAM Haynes 282 exceeded the calculated rupture time, reaching 481 h. This proposed methodology can accelerate the design of aging heat treatments for any γ′-strengthened nickel-base alloy, minimizing the resources required for trial-and-error experiments.

CALPHAD↗