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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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Diverging polygon-based modeling (DPBM) of concentrated solar flux distributions

This paper presents an efficient and robust methodology for modeling concentrated solar flux distributions. Compared to ray tracing methods, which provide high accuracy but can be computationally intensive, this approach makes a number of simplifying assumptions in order to reduce complexity by modeling incident and reflected flux as a series of simple geometric diverging polygons, then applying shading and blocking effects. A reduction in processing time (as compared to ray tracing) allows for evaluating and visualizing numerous combinations of engineering and operational variables (easily exceeding 106 unique iterations) to ascertain instantaneous, transient, and annual system performance. The method is demonstrated on a linear Fresnel reflector array and a number of variable iteration examples presented. While some precision is sacrificed for computational speed, flux distributions were compared to ray tracing (SolTrace) and average concentration ratio generally found to agree within ~3%. Furthermore, this method presents a quick and very flexible coarse adjust method for concentrated solar power (CSP) field design, and can be used to both rapidly gain an understanding of system performance as well as to narrow variable constraint windows for follow-on high accuracy system optimization.

14 SOLAR ENERGY↗
DOE OSTI2011

Nonclassical effects in a highly nonlinear generalized homogeneous Dicke model

An intensity dependent nonlinear coupling model of N two-level atoms (generalized Dicke model) interacting dispersively with a bimodal cavity field via two-photon transitions is investigated in a scenario where the rotating wave approximation is assumed. The model becomes homogeneous in the sense that the spin transition frequency is the same for all atoms and the coupling constants emerging from the collective interactions of the atomic system with the cavity field depend only on the particular radiation field mode. This allows us to represent the Dicke Hamiltonian entirely in terms of the total angular momentum J. It is assumed that, initially, the atomic system and the field are in a disentangled state where the field modes are in Glauber coherent states and the atomic system is a superposition of states |JM> (Dicke states). The model is numerically tested against simulations of normal squeezing variance of the field, squeezing factors based on the Heisenberg uncertainty principle, along with the statistical properties of the light leading to the possible production of nonclassical effects, such as degree of second-order coherence in the modes, degree of intermode correlation, as well as violation of the Cauchy-Schwartz inequality. Analytical expression of the total density operator matrix elements at t>0 shows the present nonlinear model to be strongly entangled, which is reflected in the time evolution of the linear entropy, where the superposition states are reduced to statistical mixtures. Thus, the present generalized Dicke model does not preserve the modulus of the Bloch vector. The computations, performed in the weak coupling and strong field limits, were conducted via second-order Dyson perturbative expansion of the time evolution operator matrix elements for the totality of the angular momentum states of the atomic system. - Highlights: > The present highly nonlinear generalized Dicke model involves two-photon transitions. > Quantum coherences significantly affect the dynamics of the atomic system. > At t>0 the time-dependent density operator matrix becomes strongly entangled. > Linear entropy shows that the superposition states turn into statistical mixtures. > The present Dicke model does not preserve the modulus of the Bloch vector.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Quantum simulations of SO(5) many-fermion systems using qudits

The structure and dynamics of many-body systems are the result of a delicate interplay between underlying interactions. Fermionic pairing, for example, plays a central role in various physical systems, ranging from condensed matter to nuclear systems, where it can lead to collective phenomena such as superconductivity and superfluidity. In atomic nuclei, the interplay between pairing and particle-hole interactions leads to a high degree of complexity and intricate entanglement structures. Despite this apparent complexity, symmetries emerge and manifest themselves in observable regular patterns. These symmetries and their breakings have long been used to determine relevant degrees of freedom and simplify classical descriptions of many-body systems. Here, this work explores the potential utility of quantum computers with arrays of qudits in simulating interacting fermionic systems, when the qudits can naturally map the relevant degrees of freedom determined by an underlying symmetry group. The Agassi model of fermions interacting via particle-hole and pairing interactions is based on an underlying so(5) algebra. Such systems can intuitively be partitioned into pairs of modes with five basis states, which thus naturally map to arrays of d = 5 qudits (qu5its). Classical noiseless simulations of the time evolution of systems with up to twelve qu5its are performed, by implementing quantum circuits that are developed herein, using PYTHON codes invoking Google's CIRQ software. The resource requirements of the qu5it circuits are analyzed and compared with two different mappings to qubit systems: a physics-aware Jordan-Wigner mapping requiring four qubits per mode pair and a state-to-state mapping requiring three qubits per mode pair. While the dimensionality of Hilbert spaces in mappings to qu5it systems are less than those for the corresponding qubit systems, the number of entangling operations, depending on the available hardware, can either be greater or smaller than for the physics-aware Jordan-Wigner mapping. The state-to-state mapping, while having a smaller Hilbert space than Jordan-Wigner mappings, appears to be the least efficient in gate counts. Further, a previously unknown sign problem has been identified from Trotterization errors in time evolving high-energy excitations. There appear to be advantages in employing quantum computers with arrays of qudits to perform simulations of many-body dynamics that exploit the role of underlying symmetries, specifically in lowering the required quantum resources and in reducing anticipated errors that take the simulation out of the physical space. If the necessary entangling gates are not directly supported by the hardware, physics-aware mappings to qubits may, however, be advantageous for other aspects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Multidimensional Modeling of Mixture Formation in a Hydrogen-Fueled Heavy-Duty Optical Engine With Direct Injection

Hydrogen (H 2 ), as a carbon-free fuel, is considered as one of the most promising solutions to reduce the carbon footprint of hard-to-decarbonize energy and transportation sectors. As such, hydrogen-fueled internal combustion engines (H 2 ICEs) have recently been receiving increasing attention, particularly in applications such as on-road/off-road heavy-duty transport and combined heat and power. The direct injection (DI) of gaseous hydrogen into the combustion chamber offers great potential for achieving high power density and high engine efficiency, while mitigating the risk of backfire and reducing pre-ignition. However, the numerical simulation of H 2 DI system remains a formidable challenge associated with the high computational cost of reproducing compressible supersonic flow and shocks in narrow injector passages and in near-nozzle regions. In general, there is a lack of well-established and validated practices for the modeling of high-pressure H 2 DI in large-bore engines. Here, to this end, this study focuses on computational fluid dynamics (CFD) modeling of the mixture formation process in a heavy-duty optical engine employing a medium-pressure H 2 DI system. Both large eddy simulations (LES) and Reynolds Averaged Navier–Stokes (RANS) simulations are performed and evaluated against optical data. Gaseous hydrogen is injected into the combustion chamber via a centrally located outward opening hollow-cone injector at a pressure of 40 bar. Simulations are carried out for two injection timings, namely, −120 and −60 °CA. The numerical predictions for H 2 distribution in different horizontal and vertical planes during the compression stroke are systematically compared against optical data obtained through planar laser-induced fluorescence (PLIF) measurements. Overall, the LES approach using the Dynamic Structure model is found to have good predictive capabilities for the early jet penetration in terms of length and shape, as well as the later H 2 distributions. However, the unsteady RANS approach with the renormalization group $k - ϵ$ model, which is widely used by industry to model heavy-duty ICEs, significantly underpredicts the H 2 mixing, even at similar mesh resolution to that used in LES. These results indicate that there is a need for the improvement of mixing submodels within the RANS approach when applied to H 2 DI simulations.

LES↗
DOE OSTI2020

Bayesian inference of Stochastic reaction networks using Multifidelity Sequential Tempered Markov Chain Monte Carlo

Stochastic reaction network models are often used to explain and predict the dynamics of gene regulation in single cells.These models usually involve several parameters, such as the kinetic rates of chemical reactions, that are not directly measurable and must be inferred from experimental data. Bayesian inference provides a rigorous probabilistic frame-work for identifying these parameters by finding a posterior parameter distribution that captures their uncertainty.Traditional computational methods for solving inference problems such as Markov Chain Monte Carlo methods based on classical Metropolis-Hastings algorithm involve numerous serial evaluations of the likelihood function, which in turn requires expensive forward solutions of the chemical master equation (CME). We propose an alternate approach based on a multifidelity extension of the Sequential Tempered Markov Chain Monte Carlo (ST-MCMC) sampler. This algorithm is built upon Sequential Monte Carlo and solves the Bayesian inference problem by decomposing it into a sequence of efficiently solved subproblems that gradually increase both model fidelity and the influence of the observed data. We reformulate the finite state projection (FSP) algorithm, a well-known method for solving the CME, to produce a hierarchy of surrogate master equations to be used in this multifidelity scheme. To determine the appropriate fidelity, we introduce a novel information-theoretic criteria that seeks to extract the most information about the ultimate Bayesian posterior from each model in the hierarchy without inducing significant bias. This novel sampling scheme is tested with high performance computing resources using biologically relevant problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

BEAM: A Computational Workflow System for Managing and Modeling Material Characterization Data in HPC Environments

Improvements in scientific instrumentation allow imaging at mesoscopic to atomic length scales, many spectroscopic modes, and now—with the rise of multimodal acquisition systems and the associated processing capability—the era of multidimensional, informationally dense data sets has arrived. Technical issues in these combinatorial scientific fields are exacerbated by computational challenges best summarized as a necessity for drastic improvement in the capability to transfer, store, and analyze large volumes of data. The Bellerophon Environment for Analysis of Materials (BEAM) platform provides material scientists the capability to directly leverage the integrated computational and analytical power of High Performance Computing (HPC) to perform scalable data analysis and simulation via an intuitive, cross-platform client user interface. This framework delivers authenticated, “push-button” execution of complex user workflows that deploy data analysis algorithms and computational simulations utilizing the converged compute-and-data infrastructure at Oak Ridge National Laboratory's (ORNL) Compute and Data Environment for Science (CADES) and HPC environments like Titan at the Oak Ridge Leadership Computing Facility (OLCF). In this work we address the underlying HPC needs for characterization in the material science community, elaborate how BEAM's design and infrastructure tackle those needs, and present a small sub-set of user cases where scientists utilized BEAM across a broad range of analytical techniques and analysis modes.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2017

High Strain Rate Mechanical Characterization of Carbon Fiber Reinforced Polymer Composites Using Digital Image Correlations

We present that the introduction of carbon fiber reinforced polymer (CFRP) composites to structural components in lightweight automotive structures necessitates an assessment to evaluate that their crashworthiness dynamic response provides similar or higher levels of safety compared to conventional metallic structures. In order to develop, integrate and implement predictive computational models for CFRP composites that link the materials design, molding process and final performance requirements to enable optimal design and manufacturing vehicle systems for this study, the dynamic mechanical response of unidirectional (UD) and 2x2 twill weave CRFP composites was characterized at deformation rates applicable to crashworthiness performance. Non-standardized specimen geometries were tested on a standard uniaxial frame and an intermediate-to-high speed dynamic testing frame, equipped with high speed cameras for 3D digital image correlation (DIC). Specimen cross-sections, according to each fiber orientation tested, were consistent across strain rates to ensure results were comparable. Tensile strength and modulus were experimentally investigated over a wide range of strain rates (0.0001 to 200 s -1 ). DIC was used to estimate strain profiles on composites surfaces, and the modulus was calculated from those strain measurements. Experimental results demonstrated an increase in the tensile strength of UD CFRP composites in the longitudinal (0°) and transverse (90°) direction with increasing strain rates. In contrast, the tensile strength of 2x2 woven composites and the tensile modulus of the UD material were insensitive to increasing strain rates. Finally, comparison of failure modes provided insights on how loading rates influenced failure mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ten questions on urban building energy modeling

Buildings in cities consume up to 70% of all primary energy. To achieve cities’ energy and climate goals, it is necessary to reduce energy use and associated greenhouse gas emissions in buildings through energy conservation and efficiency improvements. Computational tools empowered with rich urban datasets can model performance of buildings at the urban scale to provide quantitative insights for stakeholders and inform their decision making on urban energy planning, as well as building energy retrofits at scale, to achieve efficiency, sustainability, and resilience of urban buildings. Designing and operating urban buildings as a group (from a city block to a district to an entire city) rather than as single individuals requires simulation and optimization to account for interactions among buildings and between buildings and their surrounding urban environment, and for district energy systems serving multiple buildings with diverse thermal loads across space and time. When hundreds or more buildings are involved in typical urban building energy modeling (UBEM) to estimate annual energy demand, evaluate design or retrofit options, and quantify impacts of extreme weather events or climate change, it is crucial to integrate urban datasets and UBEM tools in a seamless automatic workflow with cloud or high-performance computing for users including urban planners, designers and researchers. This paper presents ten questions that highlight significant UBEM research and applications. The proposed answers in this work aim to stimulate discussion and provide insights into the current and future research on UBEM, and more importantly, to inspire new and important questions from young researchers in the field.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2012

Electrochemical-Thermal Modeling and Microscale Phase Change for Passive Internal Thermal Management of Lithium Ion Batteries

A fully coupled electrochemical and thermal model for lithium-ion batteries is developed to investigate the impact of different thermal management strategies on battery performance. In contrast to previous modeling efforts focused either exclusively on particle electrochemistry on the one hand or overall vehicle simulations on the other, the present work predicts local electrochemical reaction rates using temperature-dependent data on commercially available batteries designed for high rates (C/LiFePO 4 ) in a computationally efficient manner. Simulation results show that conventional external cooling systems for these batteries, which have a low composite thermal conductivity (~1 W/m-K), cause either large temperature rises or internal temperature gradients. Thus, a novel, passive internal cooling system that uses heat removal through liquid-vapor phase change is developed. Although there have been prior investigations of phase change at the microscales, fluid flow at the conditions expected here is not well understood. A first-principles based cooling system performance model is developed and validated experimentally, and is integrated into the coupled electrochemical-thermal model for assessment of performance improvement relative to conventional thermal management strategies. The proposed cooling system passively removes heat almost isothermally with negligible thermal resistances between the heat source and cooling fluid. Thus, the minimization of peak temperatures and gradients within batteries allow increased power and energy densities unencumbered by thermal limitations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Machine Learning for First Principles Calculations of Material Properties for Ferromagnetic Materials

The investigation of finite temperature properties using Monte-Carlo (MC) methods requires a large number of evaluations of the system’s Hamiltonian to sample the phase space needed to obtain physical observables as function of temperature. DFT calculations can provide accurate evaluations of the energies, but they are too computationally expensive for routine simulations. To circumvent this problem, machine-learning (ML) based surrogate models have been developed and implemented on high-performance computing (HPC) architectures. In this paper, we describe two ML methods (linear mixing model and HydraGNN) as surrogates for first principles density functional theory (DFT) calculations with classical MC simulations. These two surrogate models are used to learn the dependence of target physical properties from complex compositions and interactions of their constituents. We present the predictive performance of these two surrogate models with respect to their complexity while avoiding the danger of overfitting the model. An important aspect of our approach is the periodic retraining with newly generated first principles data based on the progressive exploration of the system’s phase space by the MC simulation. The numerical results show that HydraGNN model attains superior predictive performance compared to the linear mixing model for magnetic alloy materials.

Eisenbach, Markus↗
DOE OSTI2021

Translational research in the MPICH project

The MPICH project is an example of translational research in computer science before that term was well known or even coined. The project began in 1992 as an effort to develop a portable, high-performance implementation of the emerging Message-Passing Interface (MPI) Standard. It has enabled the widespread adoption of MPI as a way to write scalable parallel applications on systems of all sizes including upcoming exascale supercomputers. In this paper, we describe how the translational research process was used in MPICH, how that led to its success, the challenges encountered and lessons learned, and how the process could be applied to other similar projects.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Moving small files in a networked environment

Globally distributed computing infrastructures, such as clouds and supercomputers, are currently used to manage data that is generated with an unprecedented speed from a variety of resources. Coping with this trend, the volume of data exchanged across distant sites increases substantially. To accelerate data transfer, high-speed networks are provided to connect remote sites. Most existing data movement solutions are optimized for moving large files. However, it is still challenging to transfer a large number of small files across networks. This disadvantage not only lowers data transfer performance, but also decreases overall system utilization. Here, we identify that moving small files is mainly constrained by degraded file system throughput, not just network performance as might be suspected. We have built a data transfer pipeline model to analyze the impact of small network I/O and storage I/O on data movement. Extending one of the widely used open source data movement solutions, GridFTP, we demonstrate several appropriate engineering approaches that mitigate the bottleneck and increase data transfer efficiency. We show optimizations that improve data transfer performance more than 5 times. In comparison to existing solutions, our approaches can save a significant amount of system resources for moving lots of small files.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

ATLAS Data Carousel

The ATLAS experiment at CERN's LHC stores detector and simulation data in raw and derived data formats across more than 150 Grid sites world-wide, currently in total about 200PB on disk and 250PB on tape. Data have different access characteristics due to various computational workflows, and can be accessed from different media, such as remote I/O, disk cache on hard disk drives or SSDs. Also, larger data centers provide the majority of offline storage capability via tape systems. For the High-Luminosity LHC (HL-LHC), the estimated data storage requirements are several factors bigger than the present forecast of available resources, based on a flat budget assumption. On the computing side, ATLAS Distributed Computing was very successful in the last years with high performance and high throughput computing integration and in using opportunistic computing resources for the Monte Carlo simulation. On the other hand, equivalent opportunistic storage does not exist. ATLAS started the "Data Carousel" project to increase the usage of less expensive storage, i.e. tapes or even commercial storage, so it is not limited to tape technologies exclusively. Data Carousel orchestrates data processing between workload management, data management, and storage services with the bulk data resident on offline storage. The processing is executed by staging and promptly processing a sliding window of inputs onto faster buffer storage, such that only a small percentage of input data are available at any one time. With this project, we aim to demonstrate that this is the natural way to dramatically reduce our storage cost. The first phase of the project was started in the fall of 2018 and was related to I/O tests of the sites archiving systems. Phase II now requires a tight integration of the workload and data management systems. Additionally, the Data Carousel studies the feasibility to run multiple computing workflows from tape. The project is progressing very well and the results presented in this document will be used before the LHC Run 3.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

SYCL for Performance Portability: Application Experience with Coupled Cluster Formalism in Quantum Chemistry on Exascale Systems

The exascale computing has brought unprecedented heterogeneity in node architectures, with systems such as Frontier and Aurora featuring diverse GPU accelerators, network connectivity among others. Ensuring performance portability across these platforms is a key challenge. To address this, we employ the SYCL programming model to develop portable, high-performance quantum chemistry workloads. As a representative application, we focus on the non-iterative Triples component of the coupled-cluster CCSD(T) method, a key driver in quantum chemistry. In this work, we report on our experience deploying SYCL-based implementations using both DPC++ and AdaptiveCPP across two flagship exascale platforms: OLCF Frontier with AMD MI250X GPUs and ALCF Aurora with Intel GPUs. Our results demonstrate that SYCL enables efficient, single-source implementations that scale to thousands of nodes, delivering performance on par with vendor-optimized HIP solutions. We highlight key insights into runtime behavior, kernel portability, and scaling characteristics, showing that SYCL offers a viable path for performance-portable computing.

Bagusetty, Abhishek [Argonne National Laboratory (↗
DOE OSTI2022

The SODA Approach: Leveraging High-Level Synthesis for Hardware/Software Co-design and Hardware Specialization: Invited

Novel "converged" applications combine phases of scientific simulation with data analysis and machine learning. Each computational phase can benefit from specialized accelerators. However, algorithms evolve so quickly that mapping them on existing accelerators is suboptimal or even impossible. This paper presents the SODA (Software Defined Accelerators) framework, a modular, multi-level, open-source, no-human-in-the-loop, hardware synthesizer that enables end-to-end generation of specialized accelerators. SODA is composed of SODA-Opt, a high-level frontend developed in MLIR that interfaces with domain-specific programming frameworks and allows performing system level design, and Bambu, a state-of-the-art high-level synthesis engine that can target different device technologies. The framework implements design space exploration as compiler optimization passes. We show how the modular, yet tight, integration of the high-level optimizer and lower-level HLS tools enables the generation of accelerators optimized for the computational patterns of converged applications. We then discuss some of the research opportunities that such a framework allows, including system-level design, profile driven optimization, and supporting new optimization metrics.

Bohm Agostini, Nicolas↗
DOE OSTI2025

Measurement of Zero-Frequency Fluctuations Generated by Coupling between Alfvén Modes in the JET Tokamak

We report the first experimental detection of a zero-frequency fluctuation that is pumped by an Alfvén mode in a magnetically confined plasma. Core-localized Alfvén modes of frequency inside the toroidicity-induced gap (and its harmonics) exhibit three-wave coupling interactions with a zero-frequency fluctuation. The observation of the zero-frequency fluctuation is consistent with theoretical and numerical predictions of zonal modes pumped by Alfvén modes, and is correlated with an increase in the deep core ion temperature, temperature gradient, confinement factor H 89,P , and a reduction in the main ion heat diffusivity. Despite the energetic particle transport induced by the Alfvén eigenmodes, the generation of a zero-frequency fluctuation that can suppress the turbulence leads to an overall improvement of confinement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Real-Time Simulation of Modular Multilevel Converters

Modular multilevel converters (MMCs) are one of the most popular configurations of voltage-source converters (VSCs) used in applications like high-voltage direct current (HVdc) transmission systems and flexible alternate current transmission systems (FACTS). They have a large number of modules with thousands of capacitors and semiconductor devices, which make it hard to simulate in real-time. In this paper, a low-cost high-performance computing (HPC) configuration to simulate MMCs in real-time is proposed. The configuration uses a HPC digital signal processor (DSP) with 8 cores. An advanced MMC simulation algorithm is implemented using HPC techniques to optimize the real-time performance in the DSP. A comparison is performed with existing solutions to show the superiority of the proposed configuration and algorithms.

Debnath, Suman↗