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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Automated and efficient local adaptive regression for principal component-based reduced-order modeling of turbulent reacting flows

Principal Component Analysis can be used to reduce the cost of Computational Fluid Dynamics simulations of turbulent reacting flows by reducing the dimensionality of the transported variables through projection of the thermochemical state onto a lower-dimensional manifold. However, because of the nonlinearity of the principal component source terms, nonlinear regression techniques must be utilized for the source terms in terms of the principal components. Unfortunately, widely available and utilized nonlinear regression techniques can have prohibitive computational requirements and/or accuracy that is highly dependent on user experience in ad hoc tuning of model architecture and hyperparameters. Here, in this work, a new nonlinear regression approach is proposed that is both computationally efficient and automated so does not require any user input. The approach is evaluated through a priori prediction of principal component source terms using data from a Direct Numerical Simulation of a turbulent nonpremixed n-heptane/air jet flame. In particular, the proposed framework consists of local regressions whose complexity is adapted according to the local nonlinearity of the data: local linear regression when accurate enough and local Artificial Neural Networks when nonlinear regression is required. The number of local clusters for local regression is determined automatically using the Davies-Bouldin index. In addition, Bayesian optimization is utilized for model training (i.e., to select the best architectures and hyperparameters of the nonlinear regressions in an unsupervised fashion), eliminating ad hoc hand-tuning and/or expensive grid searches. Overall, compared to a single, global neural network, the new local adaptive regression approach is shown to have comparable accuracy but 69% less training time due to the utilization of local linear regression and faster training of local neural networks.

42 ENGINEERING↗
DOE OSTI2021

Centralized and Decentralized Optimal Control of Variable Speed Heat Pumps

Utility service providers are often challenged with the synchronization of thermostatically controlled loads. Load synchronization, as a result of naturally occurring and demand-response events, has the potential to damage power distribution equipment. Because thermostatically controlled loads constitute most of the power consumed by the grid at any given time, the proper control of such devices can lead to significant energy savings and improved grid stability. The contribution of this paper is the development of an optimal control algorithm for commonly used variable speed heat pumps. By means of selective peer-to-peer communication, our control architecture allows for the regulation of home temperatures while simultaneously minimizing aggregate power consumption, and aggregate load volatility. An optimal centralized controller is also explored and compared against its decentralized counterpart.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2019

Data and Thread Placement in NUMA Architectures: A Statistical Learning Approach

Nowadays, NUMA architectures are common in compute-intensive systems. Achieving high performance for multi-threaded application requires both a careful placement of threads on computing units and a thorough allocation of data in memory. Finding such a placement is a hard problem to solve, because performance depends on complex interactions in several layers of the memory hierarchy. In this paper we propose a black-box approach to decide if an application execution time can be impacted by the placement of its threads and data, and in such a case, to choose the best placement strategy to adopt. We show that it is possible to reach near-optimal placement policy selection. Furthermore, solutions work across several recent processor architectures and decisions can be taken with a single run of low overhead profiling.

data↗
DOE OSTI2024

Portable Acceleration of CMS Computing Workflows with Coprocessors as a Service

Computing demands for large scientific experiments, such as the CMS experiment at the CERN LHC, will increase dramatically in the next decades. To complement the future performance increases of software running on central processing units (CPUs), explorations of coprocessor usage in data processing hold great potential and interest. Coprocessors are a class of computer processors that supplement CPUs, often improving the execution of certain functions due to architectural design choices. We explore the approach of Services for Optimized Network Inference on Coprocessors (SONIC) and study the deployment of this as-a-service approach in large-scale data processing. In the studies, we take a data processing workflow of the CMS experiment and run the main workflow on CPUs, while offloading several machine learning (ML) inference tasks onto either remote or local coprocessors, specifically graphics processing units (GPUs). With experiments performed at Google Cloud, the Purdue Tier-2 computing center, and combinations of the two, we demonstrate the acceleration of these ML algorithms individually on coprocessors and the corresponding throughput improvement for the entire workflow. This approach can be easily generalized to different types of coprocessors and deployed on local CPUs without decreasing the throughput performance. We emphasize that the SONIC approach enables high coprocessor usage and enables the portability to run workflows on different types of coprocessors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

NeuroSEM: A hybrid framework for simulating multiphysics problems by coupling PINNs and spectral elements

Multiphysics problems that are characterized by complex interactions among fluid dynamics, heat transfer, structural mechanics, and electromagnetics, are inherently challenging due to their coupled nature. While experimental data on certain state variables may be available, integrating these data with numerical solvers remains a significant challenge. Physics-informed neural networks (PINNs) have shown promising results in various engineering disciplines, particularly in handling noisy data and solving inverse problems in partial differential equations (PDEs). However, their effectiveness in forecasting nonlinear phenomena in multiphysics regimes, particularly involving turbulence, is yet to be fully established. Here, this study introduces NeuroSEM, a hybrid framework integrating PINNs with the highfidelity Spectral Element Method (SEM) solver, Nektar++. NeuroSEM leverages the strengths of both PINNs and SEM, providing robust solutions for multiphysics problems. PINNs are trained to assimilate data and model physical phenomena in specific subdomains, which are then integrated into the Nektar++ solver. We demonstrate the efficiency and accuracy of NeuroSEM for thermal convection in cavity flow and flow past a cylinder. The framework effectively handles data assimilation by addressing those subdomains and state variables where the data is available. We applied NeuroSEM to the Rayleigh-B´enard convection system, including cases with missing thermal boundary conditions and noisy datasets. Finally, we applied the proposed NeuroSEM framework to real particle image velocimetry (PIV) data to capture flow patterns characterized by horseshoe vortical structures. Our results indicate that NeuroSEM accurately models the physical phenomena and assimilates the data within the specified subdomains. The framework’s plug-and-play nature facilitates its extension to other multiphysics or multiscale problems. Furthermore, NeuroSEM is optimized for efficient execution on emerging integrated GPU-CPU architectures. This hybrid approach enhances the accuracy and efficiency of simulations, making it a powerful tool for tackling complex engineering challenges in various scientific domains.

42 ENGINEERING↗
DOE OSTI2024

Parallel computing for power system climate resiliency: Solving a large-scale stochastic capacity expansion problem with mpi-sppy

Here we propose a nodal stochastic generation and transmission expansion planning model that incorporates the output from high-resolution global climate models through load and generation availability scenarios. We implement our model in Pyomo and perform computational studies on a realistically-sized test case of the California electric grid in a high performance computing environment. We propose model reformulations and algorithm tuning to efficiently solve this large problem using a variant of the Progressive Hedging Algorithm. We utilize the parallelization capabilities and overall versatility of mpi-sppy, exploiting its hub-and-spoke architecture to concurrently obtain inner and outer bounds on an optimal expansion plan. Initial results show that instances with 360 representative days on a system with over 8,000 buses can be solved to within 5% of optimality in under 4 h of wall clock time, a first step towards solving a large-scale power system expansion planning problem across a wide range of climate-informed operational scenarios.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Low-Tortuosity Thick Electrodes with Active Materials Gradient Design for Enhanced Energy Storage

The ever-growing energy demand of modern society calls for the development of high-loading and high-energy-density batteries, and substantial research efforts are required to optimize electrode microstructures for improved energy storage. Low-tortuosity architecture proves effective in promoting charge transport kinetics in thick electrodes; however, heterogeneous electrochemical mass transport along the depth direction is inevitable, especially at high C-rates. In this work, we create an active material gradient in low-tortuosity electrodes along ion-transport direction to compensate for uneven reaction kinetics and the nonuniform lithiation/delithiation process in thick electrodes. The gradual decrease of active material concentration from the separator to the current collector reduces the integrated ion diffusion distance and accelerates the electrochemical reaction kinetics, leading to improved rate capabilities. Further, the structure advantages combining low-tortuosity pores and active material gradient offer high mass loading (60 mg cm –2 ) and enhanced performance. Comprehensive understanding of the effect of active material gradient architecture on electrode kinetics has been elucidated by electrochemical characterization and simulations, which can be useful for development of batteries with high-energy/power densities.

25 ENERGY STORAGE↗
DOE OSTI2024

Surpassing millisecond coherence in on chip superconducting quantum memories by optimizing materials and circuit design

The performance of superconducting quantum circuits for quantum computing has advanced tremendously in recent decades; however, a comprehensive understanding of relaxation mechanisms does not yet exist. In this work, we utilize a multimode approach to characterizing energy losses in superconducting quantum circuits, with the goals of predicting device performance and improving coherence through materials, process, and circuit design optimization. Using this approach, we measure significant reductions in surface and bulk dielectric losses by employing a tantalum-based materials platform and annealed sapphire substrates. With this knowledge we predict the relaxation times of aluminum- and tantalum-based transmon qubits, and find that they are consistent with experimental results. We additionally optimize device geometry to maximize coherence within a coaxial tunnel architecture, and realize on-chip quantum memories with single-photon Ramsey times of 2.0 – 2.7 ms, limited by their energy relaxation times of 1.0 – 1.4 ms. These results demonstrate an advancement towards a more modular and compact coaxial circuit architecture for bosonic qubits with reproducibly high coherence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory

With the growing reliance of modern supercomputers on accelerator-based architecture such a graphics processing units (GPUs), the development and optimization of electronic structure methods to exploit these massively parallel resources has become a recent priority. While significant strides have been made in the development GPU accelerated, distributed memory algorithms for many modern electronic structure methods, the primary focus of GPU development for Gaussian basis atomic orbital methods has been for shared memory systems with only a handful of examples pursing massive parallelism. Here in this work, we present a set of distributed memory algorithms for the evaluation of the Coulomb and exact exchange matrices for hybrid Kohn–Sham DFT with Gaussian basis sets via direct density-fitted (DF-J-Engine) and seminumerical (sn-K) methods, respectively. The absolute performance and strong scalability of the developed methods are demonstrated on systems ranging from a few hundred to over one thousand atoms using up to 128 NVIDIA A100 GPUs on the Perlmutter supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Transformer-powered surrogates close the ICF simulation-experiment gap with extremely limited data

Abstract Recent advances in machine learning, specifically transformer architecture, have led to significant advancements in commercial domains. These powerful models have demonstrated superior capability to learn complex relationships and often generalize better to new data and problems. This paper presents a novel transformer-powered approach for enhancing prediction accuracy in multi-modal output scenarios, where sparse experimental data is supplemented with simulation data. The proposed approach integrates transformer-based architecture with a novel graph-based hyper-parameter optimization technique. The resulting system not only effectively reduces simulation bias, but also achieves superior prediction accuracy compared to the prior method. We demonstrate the efficacy of our approach on inertial confinement fusion experiments, where only 10 shots of real-world data are available, as well as synthetic versions of these experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Interleaved Cuk Converter Wave Energy System With Advanced Control and Grid Support Functions for Seamless Integration

This paper presents an innovative wave energy conversion system that integrates an interleaved Cuk converter with advanced nonlinear control for seamless grid integration. The system efficiently extracts power on the DC side using the interleaved Cuk converter, while an inverter manages power transfer to the grid or load on the AC side. A nonlinear control architecture, based on the Lyapunov energy function, ensures stable and optimal operation under varying wave conditions, effectively addressing the challenges of variability and unpredictability inherent in wave energy. The proposed system also incorporates features to enhance power quality and minimize losses, making it a robust solution for renewable energy integration. The system's effectiveness in harnessing wave energy and achieving smooth grid integration is validated through comprehensive computer simulations in MATLAB/Simulink, with case study results demonstrating its capabilities.

HYDRO ENERGY,TIDAL AND WAVE POWER↗
DOE OSTI2020

A Data Exchange Interface for a Standards Based Data Integration Platform

The modern electrical grid is a complex and a data rich system, requiring several sub-systems to provide the capability and support needed to perform functions such as distributed energy resource management, outage management, and fault location and isolation, to name a few. There is a need to develop software solutions and platforms that provide an integrated infrastructure to allow interoperability between these subsystems, while leveraging the abundant data available from today’s grid. In this paper, we present the development and deployment of an application service to integrate GridAPPS-D which is an open source, standards-based software platform with SurvalentONE, a commonly used DNP3 based ADMS platform that allows operation, monitoring, analysis, restoration, and optimization of network operations. We present details of the integration architecture, including its implementation, and provide results from functional testing of the architecture on a 13 bus IEEE system. The results validate that the integration is successful and is able to provide a two-way exchange of communication and translation between different communication protocols.

Singh, Alka↗
DOE OSTI2015

Copper Antimony Chalcogenide Thin Film PV Device Development

Emerging ternary chalcogenide thin film solar cell technologies, such as CuSbS2 and CuSbSe2, have recently attracted attention as simpler alternatives to quaternary Cu2ZnSnS4 (CZTS). Despite suitable photovoltaic properties, the initial energy conversion efficiency of CuSbS2 is rather low (0.3%). Here, we report on our progress towards improving the efficiency of CuSbS2 solar cells using a high throughput approach. The combinatorial methodology quickly results in baseline solar cell prototypes with 0.6% efficiency, and then modification of the back contact architecture leads to 1% PV devices. We then translate the optimal CuSbS2 synthesis parameters to CuSbSe2 devices, which show 3% efficiencies.

14 SOLAR ENERGY↗
DOE OSTI2020

Performance of an Isobaric Hybrid Compressed Air Energy Storage System at Minimum Entropy Generation

Efficient, large-scale, and cost-effective energy storage systems provide a means of managing the inherent intermittency of renewable energy sources and drastically increasing their utilization. Compressed air energy storage (CAES) and its derivative architectures have received much attention as a viable solution; however, optimization objectives for these systems have not been thoroughly investigated in the literature. In this work, a hybrid thermal and compressed air energy storage (HT-CAES) system is investigated that mitigates the shortcomings of the otherwise attractive conventional CAES systems and its derivatives—shortcomings such as strict geological locations, low energy densities, and the production of greenhouse gas emissions. The HT-CAES system allows a portion of the available energy to operate a compressor and the remainder to be converted and stored in the form of heat through joule/resistive heating in a high-temperature, sensible, thermal energy storage medium. Internally reversible and irreversible HT-CAES system assumptions were investigated, in addition to regenerative and non-regenerative design configurations. Several system optimization criteria were examined—including maximum energy efficiency, maximum exergy efficiency, maximum work output, and minimum entropy generation—with a focus on whether the latter may lead to conclusive design guidelines in a real system. It is shown that an HT-CAES system designed based on a minimum entropy generation objective may operate at a lower energy and exergy efficiency as well as lower output power than otherwise achievable. Furthermore, optimization objective equivalence is shown to be limited to certain design conditions.

25 ENERGY STORAGE↗
DOE OSTI2025

Moltensaltpropnet

MoltenSaltPropnet is a physics-informed machine learning framework that aims to predict the thermophysical properties of molten fluoride and chloride salt mixtures, which are crucial for the design and safety of Generation IV molten salt reactors. The code processes data from the Molten-Salt Thermal Properties Database (MSTDB-TP) and the Janz compendium, converting critically evaluated correlations into fast, differentiable surrogate models for density, viscosity, thermal conductivity, and heat capacity across 448 distinct salt systems. The implementation consists of several key components: 1. Data Curation: The code parses and cleans the raw data, normalizing elemental mole fractions and extracting relevant regression coefficients for various thermophysical properties. 2. Feature Engineering: It generates fixed-length numerical descriptors that encapsulate the composition and temperature, incorporating polynomial interaction terms and dimensionality-reduction techniques to optimize model performance. 3. Coefficient Learning: Four different machine learning architectures are employed: a deep residual network (ResNet), a Kolmogorov–Arnold network (KAN), a sparsity-inducing neural network (SNN), and classical regression models. Each model learns to predict coefficients that define the temperature-dependent correlations for the thermophysical properties. 4. Property Reconstruction: The predicted coefficients are used to compute temperature-dependent property values, ensuring positivity and monotonic trends through a composite loss function that enforces physical constraints. 5. User Interface: An open-source web application enables users to filter the database, train task-specific models, and visualize the results, allowing for rapid exploration of candidate salt mixtures. MoltenSaltPropnet bridges the gap between limited experimental data and high-fidelity reactor simulations, providing a powerful tool for researchers in the field of molten salt reactors and advanced nuclear energy systems.

Retamales, Mauricio Eduardo Tano [Idaho National L↗
DOE OSTI2021

Deployable Wind-Hybrid Power Systems for Defense and Disaster Response Applications

This report presents an analysis of the performance of deployable energy systems comprised of wind energy systems integrated with diesel generators, photovoltaic systems, and battery storage to meet the load requirements of a representative U.S. Army forward operating base. The analysis is conducted using HOMER, a microgrid analysis software that can search through a wide range of parameters to design and optimize microgrid power systems. The search parameters include the system architecture, the wind and solar resources, and the availability of diesel fuel. The results of the analysis measure the relative performance of the different systems and environments in terms of the overall transportation cost to deploy the system and the ability to provide resilience in terms of meeting mission critical loads.

02 PETROLEUM↗