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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Efficient discontinuous Galerkin implementations and preconditioners for implicit unsteady compressible flow simulations

This work presents and compares efficient implementations of high-order discontinuous Galerkin methods: a modal matrix-free discontinuous Galerkin (DG) method, a hybridizable discontinuous Galerkin (HDG) method, and a primal formulation of HDG, applied to the implicit solution of unsteady compressible flows. The matrix-free implementation allows for a reduction of the memory footprint of the solver when dealing with implicit time-accurate discretizations. HDG reduces the number of globally-coupled degrees of freedom relative to DG, at high order, by statically condensing element-interior degrees of freedom from the system in favor of face unknowns. The primal formulation further reduces the element-interior degrees of freedom by eliminating the gradient as a separate unknown. This paper introduces a p-multigrid preconditioner implementation for these discretizations and presents results for various flow problems. Benefits of the p-multigrid strategy relative to simpler, less expensive, preconditioners are observed for stiff systems, such as those arising from low-Mach number flows at high-order approximation. The p-multigrid preconditioner also shows excellent scalability for parallel computations. Finally, additional savings in both speed and memory occur with a matrix-free/reduced version of the preconditioner.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Atomic Edge-Guided Polyethylene Crystallization on Monolayer Two-Dimensional Materials

In this report we combine an advanced synthesis of two-dimensional (2D) materials (MoSe 2 ) having well-defined atomic edge configurations with ab initio and atomistic molecular dynamics (MD) simulations to study how atomic edges interact with polyethylene (HDPE) chains in a dilute solution assembly process. Our results reveal that Mo-terminated zigzag (Mo-ZZ) edges act as preferred nucleation sites and strongly interact with HDPE chains. The HDPE chains align in parallel with the Mo-ZZ edges and form arrays of lamellae that are perpendicular to the edges. Interestingly, atomic edge configurations are observed to dramatically change such interactions. The crystallization discrepancy at different edges was demonstrated on the same piece of MoSe 2 with different types of edges. The ab initio and MD simulations between n-alkane (n = 5 and 25), a segment of HDPE, and MoSe 2 suggest that the atomic structures of MoSe 2 can affect their interactions with n-alkane chains. Following the Mo-ZZ edge preferred nucleation principle, controlled long-range alignment of HDPE lamellae can be realized by creating multilayer MoSe 2 with parallel atomic steps. This research opens a pathway toward an atomic level understanding of polymer–2D nanomaterial interactions. It also bridges the gap between atomic-level and long-range mesoscopic structures and introduces a novel strategy for long-range structural control.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantum anomalous Hall effect in perfectly compensated collinear antiferromagnetic thin films

Here, we show that the quantum anomalous Hall effect almost always occurs in magnetic topological insulator thin films whenever the top and bottom surface layer magnetizations are parallel at some temperature, independent of the interior layer magnetization configuration. Using this criterion, we identify structures that have a quantum anomalous Hall effect even though they have collinear magnetic structures with no net magnetization, and discuss strategies for realizing these interesting magnetic states experimentally.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

SU-F-T-256: 4D IMRT Planning Using An Early Prototype GPU-Enabled Eclipse Workstation

Purpose: True 4D IMRT planning, based on simultaneous spatiotemporal optimization has been shown to significantly improve plan quality in lung radiotherapy. However, the high computational complexity associated with such planning represents a significant barrier to widespread clinical deployment. We introduce an early prototype GPU-enabled Eclipse workstation for inverse planning. To our knowledge, this is the first GPUintegrated Eclipse system demonstrating the potential for clinical translation of GPU computing on a major commercially-available TPS. Methods: The prototype system comprised of four NVIDIA Tesla K80 GPUs, with a maximum processing capability of 8.5 Tflops per K80 card. The system architecture consisted of three key modules: (i) a GPU-based inverse planning module using a highly-parallelizable, swarm intelligence-based global optimization algorithm, (ii) a GPU-based open-source b-spline deformable image registration module, Elastix, and (iii) a CUDA-based data management module. For evaluation, aperture fluence weights in an IMRT plan were optimized over 9 beams,166 apertures and 10 respiratory phases (14940 variables) for a lung cancer case (GTV = 95 cc, right lower lobe, 15 mm cranio-caudal motion). Sensitivity of the planning time and memory expense to parameter variations was quantified. Results: GPU-based inverse planning was significantly accelerated compared to its CPU counterpart (36 vs 488 min, for 10 phases, 10 search agents and 10 iterations). The optimized IMRT plan significantly improved OAR sparing compared to the original internal target volume (ITV)-based clinical plan, while maintaining prescribed tumor coverage. The dose-sparing improvements were: Esophagus Dmax 50%, Heart Dmax 42% and Spinal cord Dmax 25%. Conclusion: Our early prototype system demonstrates that through massive parallelization, computationally intense tasks such as 4D treatment planning can be accomplished in clinically feasible timeframes. With further optimization, such systems are expected to enable the eventual clinical translation of higher-dimensional and complex treatment planning strategies to significantly improve plan quality. This work was partially supported through research funding from National Institutes of Health (R01CA169102) and Varian Medical Systems, Palo Alto, CA, USA.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

An Antibody Cocktail-Based Immunoaffinity-LC-MS Method Enabled Ultra-Sensitive and Robust Quantification of Circulating Proinsulin Proteoforms and C-Peptide

Accurately measuring circulating proinsulin proteoforms is crucial for clinical investigation of diabetes, but was previously not feasible owing to limited assay specificity/sensitivity. Here, in this study, we devised a highly sensitive LC-MS-based strategy to quantify intact proinsulin, des-31,32 and des-64,65 proinsulin, and C-peptide in circulation. The method involves: (i) quantitative, robust affinity capture using an optimized antibody cocktail, eliminating the severe quantitative bias across multiple proteoforms typically introduced when using a single antibody; (ii) Lys-C digestion producing unique signature peptides for each proteoform, and (iii) trapping-nano-LC coupled with FAIMS/dCV-MS for an ultrasensitive analysis. The selective trapping/delivery ensured sensitive/selective analysis of the targets while achieving excellent analytical robustness that is critical for clinical assays, and the FAIMS/dCV substantially reduces baseline noise/interferences, further enhancing S/N. The assay achieved exceptional sensitivity, with serum LOQs of 1.7, 2.3, and 3.6 pg/mL respectively for intact-proinsulin, des-31,32 and des-64,65, representing the first assay capable of sensitively quantifying these major circulating proinsulin proteoforms. We applied this assay to 78 subjects, including autoantibody positive (n = 20) and new-onset type 1 diabetes (T1D, n = 19) with respective age/sex/BMI-matched controls, enabling the first accurate profiling of proinsulin proteoforms in clinical groups. The assay results demonstrated a clear separation of control and new-onset T1D groups that a parallel total-proinsulin ELISA assay fails to capture. Furthermore, distinct expression patterns in relative abundance ratios among proteoforms were observed across clinical groups. This assay may provide valuable insights into the β-cell functions and the onset/progression of diabetes and other associated conditions. Moreover, the strategy is broadly applicable to targeted measurement of other biomarker proteoforms.

Shen, Qingqing [University at Buffalo, NY (United ↗
DOE OSTI2017

A comparison of control strategies for wave energy converters

In this study, we employ a numerical model to compare the performance of a number of wave energy converter control strategies. The controllers selected for evaluation span a wide range in their requirements for implementation. Each control strategy is evaluated using a single numerical model with a set of sea states to represent a deployment site off the coast of Newport, OR. A number of metrics, ranging from power absorption to kinematics, are employed to provide a comparison of each control strategy’s performance that accounts for both relative benefits and costs. The results show a wide range of performances from the different controllers and highlight the need for a holistic design approach which considers control design as a parallel component within the larger process WEC design.

13 HYDRO ENERGY↗
DOE OSTI2022

Investigation of SiO x anode fading mechanism with limited capacity cycling

Silicon suboxide (SiO x ) is one of the promising anode materials for the next-generation lithium-ion batteries. However, SiO x has a severe capacity fading problem during cycling. It is thus desired to investigate the detailed fading mechanisms of SiO x anode materials. In this study, limited capacity cycling was employed to examine the electrochemical behaviors of the SiO x anode, and the lithiation/delithiation cycling was limited within a range of 10% theoretical capacity. This strategy minimizes the volume variation of SiO x materials upon charging/discharging, which helps to reveal their decay factors other than volume fluctuation. It is demonstrated that the instability of the SiO x surface during cycling was likely a parallel factor of active material fading, which seems to cause unfavored electrode interface rearrangements with lowered electric conductivity.

electric vehicles↗
DOE OSTI2025

Orbit-averaging and deposition accuracy for runaway electron beams in hybrid kinetic-MHD simulations of the runaway plateau

We develop a new procedure that combines the kinetic orbit runaway electron code (KORC) and the NIMROD extended-magnetohydrodynamic code to simulate runaway electrons (REs) in the post-disruption plateau. KORC integrates guiding-center orbits, with a barycentric-based binary search strategy providing initial guesses for the Newton–Raphson logical-to-physical coordinate inversion, ensuring reliable particle-to-mesh mapping in NIMROD, whose fields remain static for the present study. Samples are drawn in accord with experimental parallel current profiles of RE beams during the plateau phase. Deposition in NIMROD is verified through comparison with a Python-based finite-element code that ensures periodicity in the poloidal direction and continuity at the magnetic axis. Accurate representation of near-axis fields requires finer mesh resolution to prevent under- and overshoots in current density from orbit inaccuracies. Yet, at a fixed particle count, increasing mesh resolution amplifies statistical noise in the deposited fields. An orbit-averaging method accumulates partial current deposits over multiple kinetic steps and reduces the statistical noise with little added computational cost. By coupling kinetic routines from KORC directly into the NIMROD codebase, these developments lay essential groundwork for future self-consistent KORC–NIMROD coupling.

Algorithms and data structure↗
DOE OSTI2021

Priority-enabled Load Balancing for Dispersed Computing

Opportunistic managed access to local in-network compute resources can improve the performance of distributed applications and reduce the dependence on shared network resources. Instead of backhauling application data to a centralized cloud data center for processing, networked services may be adaptively and continuously dispersed into shared compute resources that are closer to the source of need. While this approach has several benefits, support for mission-aware access to computation is often an afterthought, and is implemented as a brittle extension over traditional load-balancer solutions.In this work, we investigate the design of two priority-aware resource allocation strategies and two load-balancing dispatching strategies as first class citizens in an open-source dispersed computing middleware. We present a control theoretic analysis of these load-balancing primitives to identify weaknesses and strengths in our design, and recommend future directions. In parallel, we prototype two priority-aware allocation algorithms to validate our priority predictions. In initial experiments our prototype shows substantial gains in processing prioritized load. Finally, we make our source-code and experimental configurations open source.

Paulos, Aaron↗
DOE OSTI2017

PLATO (Parallel Load Assignment Tool): A Parallel Workload Partitioner for Particle-based Methods

A key first step in many large-scale high-performance scientific computing applications is the distribution of the computational domain across all participating processors of a parallel computing platform such as a shared memory machine, cluster or a tightly-coupled supercomputer. The primary goal of such a partitioning step is to ensure that the computational work performed by each process remains load-balanced throughout the execution of the parallel application. In this project, a general-purpose parallel partitioning tool, code-named PLATO, was designed and implemented. PLATO assumes that the workload is a set of points in an n-dimensional metric space. These points are abstractions of computational units that may represent point-like computational units such as celestial objects in astrophysics, atoms in materials sciences and molecules in biology/chemistry, or may represent more abstract computational units such as grid points in finite difference methods, grid elements in finite element methods or n-dimensional points in the feature space of a host of other applications. PLATO supports several key and useful capabilities, namely: (a) multiple load partitioning strategies, (b) support for arbitrary user-defined processor topology, (c) pre-fetching data from neighboring processors based on user-defined parameters, and (d) support for arbitrary number and types of attributes associated with each point in the computational domain. PLATO is implemented in the C programming language using Message Passing Interface (MPI) for inter-processor communications and its parallel performance tested on up to 48 processors of a shared memory machine. This report includes a detailed performance study of PLATO using parallel speedup and iso-efficiency as the two main metrics of parallel performance. In addition, a user manual and DOXYGEN generated code documentation have been included for completeness.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Review of hybrid HVDC systems combining line communicated converter and voltage source converter

Hybrid HVDC system, which consists of the advantages of line commutated converter (LCC) and voltage source converter (VSC), is an emerging power transmission system. This paper presents a review of four LCC-VSC hybrid HVDC topologies. The first topology is the pole-hybrid HVDC system, in which the LCC and VSC form the positive- and negative-pole respectively. The second one is the terminal-hybrid HVDC system; in this topology one terminal adopts LCC and the other terminal adopts VSC. The series converter-hybrid HVDC system is the third topology wherein each terminal is formed by LCC and VSC in series. The fourth hybrid topology under consideration is a parallel converter-hybrid HVDC system with LCC and VSC connected in parallel in each terminal. Here, the main contribution of this paper is a comprehensive analysis and comparison of the four mentioned hybrid topologies in terms of PQ operating zone, power flow reversal method, and DC fault ride-through strategy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Development of Real-Time System Identification to Detect Abnormal Operations in a Gas Turbine Cycle

Here, we present a novel online system identification methodology for monitoring the performance of power systems. This methodology was demonstrated in a gas turbine recuperated power plant designed for a hybrid configuration. A 120-kW Garrett microturbine modified to test dynamic control strategies for hybrid power systems designed at the National Energy Technology Laboratory (NETL) was used to implement and validate this online system identification methodology. The main component of this methodology consists of an empirical transfer function model implemented in parallel to the turbine speed operation and the fuel control valve, which can monitor the process response of the gas turbine system while it is operating. During fully closed-loop operations or automated control, the output of the controller, fuel valve position, and the turbine speed measurements were fed for a given period of time to a recursive algorithm that determined the transfer function parameters during the nominal condition. After the new parameters were calculated, they were fed into the transfer function model for online prediction. The turbine speed measurement was compared against the transfer function prediction, and a control logic was implemented to capture when the system operated at nominal or abnormal conditions. To validate the ability to detect abnormal conditions during dynamic operations, drifting in the performance of the gas turbine system was evaluated. A leak in the turbomachinery working fluid was emulated by bleeding 10% of the airflow from the compressor discharge to the atmosphere, and electrical load steps were performed before and after the leak. This tool could detect the leak 7 s after it had occurred, which accounted for a fuel flow increase of approximately 15.8% to maintain the same load and constant turbine speed operations.

algorithms↗
DOE OSTI2023

A Robust Parallel Distributed State Estimation for Large Scale Distribution Systems

The growing need and interest in real-time monitoring of large distribution networks motivated by the rapid population of renewable sources, EVs and etc. demand a computationally efficient state estimation framework. Furthermore, this paper presents an improved computational framework for implementing a robust state estimator using a multi-core processor. The main contribution of the paper is the proposed computational framework along with two partitioning strategies which enable fast and robust state estimation for large scale radial and/or meshed distribution systems. Formulation of the proposed method and its implementation are described in detail. Performance of the estimator is tested by simulations first using a small 84-bus radial distribution system. Then the method’s scalability is demonstrated by simulations on two very large scale distribution networks one configured radially and the other meshed each containing over 12,500 buses.

42 ENGINEERING↗
DOE OSTI2020

Scalable Deep-Learning-Accelerated Topology Optimization for Additively Manufactured Materials

Topology optimization (TO) is a popular and powerful computational approach for designing novel structures, materials, and devices. Two computational challenges have limited the applicability of TO to a variety of industrial applications. First, a TO problem often involves a large number of design variables to guarantee sufficient expressive power. Second, many TO problems require a large number of expensive physical model simulations, and those simulations cannot be parallelized. To address these issues, we propose a general scalable deep-learning (DL) based TO framework, referred to as SDL-TO, which utilizes parallel schemes in high performance computing (HPC) to accelerate the TO process for designing additively manufactured (AM) materials. Unlike the existing studies of DL for TO, our framework accelerates TO by learning the iterative history data and simultaneously training on the mapping between the given design and its gradient. The surrogate gradient is learned by utilizing parallel computing on multiple CPUs incorporated with a distributed DL training on multiple GPUs. The learned TO gradient enables a fast online update scheme instead of an expensive update based on the physical simulator or solver. Using a local sampling strategy, we achieve to reduce the intrinsic high dimensionality of the design space and improve the training accuracy and the scalability of the SDL-TO framework. The method is demonstrated by benchmark examples and AM materials design for heat conduction. The proposed SDL-TO framework shows competitive performance compared to the baseline methods but significantly reduces the computational cost by a speed up of around 8.6x over the standard TO implementation.

Bi, Sirui↗
DOE OSTI2020

COHORT: Coordination of Heterogeneous Thermostatically Controlled Loads for Demand Flexibility

Demand flexibility is increasingly important for power grids. Careful coordination of thermostatically controlled loads (TCLs) can modulate energy demand, decrease operating costs, and increase grid resiliency. We propose a novel distributed control framework for the Coordination Of HeterOgeneous Residential Thermostatically controlled loads (COHORT). COHORT is a practical, scalable, and versatile solution that coordinates a population of TCLs to jointly optimize a grid-level objective, while satisfying each TCL’s end-use requirements and operational constraints. To achieve that, we decompose the grid-scale problem into subproblems and coordi- nate their solutions to find the global optimum using the alternating direction method of multipliers (ADMM). The TCLs’ local problems are distributed to and computed in parallel at each TCL, making COHORT highly scalable and privacy-preserving. While each TCL poses combinatorial and non-convex constraints, we characterize these constraints as a convex set through relaxation, thereby making COHORT computationally viable over long planning horizons. After coordination, each TCL is responsible for its own control and tracks the agreed-upon power trajectory with its preferred strategy. In this work, we translate continuous power back to discrete on/off actuation, using pulse width modulation. COHORT is generalizable to a wide range of grid objectives, which we demonstrate through three distinct use cases: generation following, minimizing ramping, and peak load curtailment. In a notable experiment, we validated our approach through a hardware-in-the-loop simulation, including a real-world air conditioner (AC) controlled via a smart thermostat, and simulated instances of ACs modeled after real-world data traces. During the 15-day experimental period, COHORT reduced daily peak loads by an average of 12.5% and maintained comfortable temperatures.

demand response↗
DOE OSTI2016

An asynchronous traversal engine for graph-based rich metadata management

Rich metadata in high-performance computing (HPC) systems contains extended information about users, jobs, data files, and their relationships. Property graphs are a promising data model to represent heterogeneous rich metadata flexibly. Specifically, a property graph can use vertices to represent different entities and edges to record the relationships between vertices with unique annotations. The high-volume HPC use case, with millions of entities and relationships, naturally requires an out-of-core distributed property graph database, which must support live updates (to ingest production information in real time), low-latency point queries (for frequent metadata operations such as permission checking), and large-scale traversals (for provenance data mining). Among these needs, large-scale property graph traversals are particularly challenging for distributed graph storage systems. Most existing graph systems implement a "level synchronous" breadth-first search algorithm that relies on global synchronization in each traversal step. This performs well in many problem domains; but a rich metadata management system is characterized by imbalanced graphs, long traversal lengths, and concurrent workloads, each of which has the potential to introduce or exacerbate stragglers (i.e., abnormally slow steps or servers in a graph traversal) that lead to low overall throughput for synchronous traversal algorithms. Previous research indicated that the straggler problem can be mitigated by using asynchronous traversal algorithms, and many graph-processing frameworks have successfully demonstrated this approach. Such systems require the graph to be loaded into a separate batch-processing framework instead of being iteratively accessed, however. In this work, we investigate a general asynchronous graph traversal engine that can operate atop a rich metadata graph in its native format. We outline a traversal-aware query language and key optimizations (traversal-affiliate caching and execution merging) necessary for efficient performance. We further explore the effect of different graph partitioning strategies on the traversal performance for both synchronous and asynchronous traversal engines. Our experiments show that the asynchronous graph traversal engine is more efficient than its synchronous counterpart in the case of HPC rich metadata processing, where more servers are involved and larger traversals are needed. Furthermore, the asynchronous traversal engine is more adaptive to different graph partitioning strategies.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

Polarized fusion and potential in situ tests of fuel polarization survival in a tokamak plasma

Abstract The use of spin-polarized fusion fuels would provide a significant boost towards the ignition of a burning plasma. The cross section for D + T → α + n, would be increased by 1.5 if the fuels were injected with parallel polarization. Furthermore, our simulations demonstrate additional non-linear power gains in large-scale machines such as ITER, due to increased alpha heating. Such benefits require the survival of spin polarizations for periods comparable to the particle confinement time. During the 1980s, calculations predicted that polarizations could survive a plasma environment, although concerns persisted regarding the cumulative impacts of wall recycling. In that era, technical challenges prevented direct tests and left the large scale fueling of a power reactor beyond reach. Over the last decades, this situation has changed dramatically. Detailed simulations of ITER have predicted negligible wall recycling in a high-power reactor, and recent advances in laser-driven sources project the capability of producing large quantities of ∼100% polarized D and T. The remaining crucial step is an in-situ demonstration of polarization survival in a plasma. For this, we outline a measurement strategy using the isospin-mirror reaction, D + 3 He → α + p. Polarized 3 He avoids the complexities of handling tritium, while encompassing the same spin-physics. We evaluate two methods of delivering deuterium, using dynamically polarized Lithium-Deuteride (with vector polarization P V D of 70%) or frozen-spin Hydrogen-Deuteride (with P V D of 40%), together with a method of injecting optically-pumped 3 He (with 65% polarization). Pellets of these materials all have long polarization decay times (∼6 min for LiD at 2 K, ∼2 months for HD at 2 K, and ∼3 d for 3 He at 77 K), all far greater than a plasma shot in a research tokamak such as DIII-D (∼20 s). Both species can be propelled from a single cryogenic injection gun. We review plasma requirements and strategies for detecting polarization survival. Polarization alters both fusion yields and the angular distribution of fusion products, and each of these provides a potential signal. In this paper we simulate a selection of shots with similar characteristics in a future high-T ion H plasma, and find ratios of yields from shots with fuel spins parallel and antiparallel reaching 1.3 (HD + 3 He) to 1.6 (LiD + 3 He) over a wide range of poloidal angles. (A companion paper finds sensitivity to fusion product angular distributions as reflected in the pitch angles of protons and alphas reaching the plasma facing wall.)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

A Study on the Microstructures and Properties of Selective Laser Melted Babbitt Metals

Babbitt metal cubes were prepared by means of selected laser melting (SLM) process using Sn—11% Sb—6% Cu alloy powders; their microstructures were studied using optical microscope (OM), SEM, EDS, XRD and DSC; and their mechanical properties were tested using Vickers hardness and tensile methods. The results show that fully dense Babbitt metal components can be prepared by using appropriate SLM process parameters and an interlayer staggered laser scanning strategy. Anisotropy characteristics appear in both the microstructure and mechanical properties of SLM-Babbitt cubic specimens. The average hardness was in the range of 32.5 HV0.05 to 35.3 HV0.05. Both tensile strength and elongation were somewhat higher in a direction parallel to the laser scanning speed (Y axis) than in a direction perpendicular to the laser scanning speed (X axis). The strengthening mechanism is suggested to include solid solution strengthening of oversaturated Sb in the Sn matrix, as well as dispersion strengthening of finely dispersed SnSb and Cu{sub 6}Sn{sub 5} particles. The overgrown acicular Cu{sub 6}Sn{sub 5} phases at low laser scanning speeds and void formation at higher laser scanning speeds seriously deteriorate the mechanical properties of the SLM-Babbitt specimens.

36 MATERIALS SCIENCE↗