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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Nonlinear multiobjective and dynamic real-time predictive optimization for optimal operation of baseload power plants under variable renewable energy

Considering the increase of disruptive variable renewable energy penetration into the power grid, this article focuses on the investigation of a multiobjective and dynamic real-time optimization framework to address the cycling of large-scale power plants under renewable penetration. In this framework, a parallelized particle swarm optimization step is first performed to generate feasible initial points. Then, a multiobjective and dynamic real-time optimization formulation generates optimal trajectories. Further, the benefit of predictive capability is investigated for the dynamic component, which introduces the novel nonlinear multiobjective and dynamic real-time predictive optimization approach. Two multiobjective formulations to obtain Pareto front optimal in real time are explored: the modified Tchebycheff-based weighted metric and ϵ-constraint methods. Economic and environmental objectives are considered in this study. A novel topical discussion on the intersection of dynamic real-time optimization with model predictive control is also presented. The developed framework is successfully applied to a baseload coal-fired power plant with postcombustion CO 2 capture. Results indicate that the approach can be deployed for a large-scale system if automatic differentiation, model reduction, and parallelization are adopted to improve computational tractability, with computational improvement up to 120-folds after performing these steps. Finally, market and carbon policies showed an impact on the optimal compromise between the objectives with an additional 63 ton of CO 2 captured under favorable market conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Integration of Ultrawide Bandgap Photoconducting Semiconductor Switches into High-Voltage, High-Current Pulser Systems

In this feasibility study we will evaluate the viability of integrating ultrawide bandgap (UWBG) photoconducting semiconductor switches (PCSS) in high-voltage pulser systems capable of driving low-impedance dynamic loads critical for next-generation accelerator and RF-source applications. The project consisted of developing modelling tools that would inform design of UWBG PCSS packages that could be mounted onto conventional circuit boards. Specifically, we are interested in evaluating the following through simulation software: (1) resistance to electrical breakdown (2) proximity effects due to high-frequency skin effect (3) transient behavior from switching (4) effective transmission of RF signals (5) thermal dynamics of the switch under operation (6) sensitivity to inhomogeneities in optical excitation of the material (7) cross-talk effects from parallel switching structures, and (8) susceptibility of system to damaged components. The project resulted in the development of a special-purpose circuit code that implements photoconductivity physics. This code was used to evaluate objectives 1-6 above, identifying a critical requirement associated with the need for fine control of dopant concentrations in the UWBG material to reach an optimal solution for voltage standoff and laser light responsivity requirements. In addition, we identified that the temperature dependence of the electrical conductivity of this material was typically not well-measured and developed a platform for measuring both the “dark” and “illuminated” conductivity on real physical switches in the lab to better inform our models.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Scalable line and plane relaxation in a parallel structured multigrid solver

The efficient solution of sparse, linear systems that arise through the discretization of partial differential equations remains a key challenge for a range of high performance scientific simulations. One approach for reducing data movement and improving performance is by exposing and exploiting structure in a problem through the use of robust structured multilevel solvers. By choosing coarsening that preserves the structure of the problem, these methods maintain efficient structured computation and communication throughout the multigrid hierarchy. However, when coarsening is not permitted to be dependent on the operator, anisotropy must be addressed by the smoother — producing error compatible for coarse-grid correction with structured coarsening. Here, the components required in a scalable parallel structured solver are described with a focus on memory and communication efficiency of robust smoothers. While the implementation of communication and memory reduction techniques in smoothers integrated in a complete 3D solver present a significant engineering challenge, a novel approach is proposed that addresses these challenges systematically through a change to the solver’s execution model. Enabled by user-level threading paired with a set of data and communication abstractions, this approach permits seamless aggregation of communication in plane smoothers — directly reusing code for a 2D distributed multilevel cycle. Results show an effective reduction in communication costs for coarse-grid problems, and result in a speedup of 8.7x in smoothing routines shown in Fig. 12 using this approach. This produces a significant improvement to strong scalability while maintaining favorable weak scaling behavior. Finally, a parallel scaling study using a series of refined meshes is included that demonstrates the effectiveness of this approach in an application of interest.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. TDK has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. 716142). VRR has been supported by the Swiss National Science Foundation in the form of Ambizione grant No. PZ00P2 174227 and RZK by the Natural Sciences and Engineering Research Council of Canada (NSERC) through Discovery Grants (RGPIN-2016-0505). GKS and CJM are supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. UK based work was funded under the embedded CSE programme of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), grants eCSE03-011, eCSE06-6, eCSE08-9, eCSE13-17 and the EPSRC (EP/P022235/1) grant “Surface and Interface Toolkit for the Materials Chemistry Community". Computational resources were provided by the Swiss National Supercomputing Centre (CSCS) and Compute Canada. The generous allocation of computing time on the FPGA-based supercomputer “Noctua" at PC2 is kindly acknowledged.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Integral Kernel Methods for Nonlinear Parabolic-Elliptic Systems

Nonlinear parabolic-elliptic systems arise in many physical, biological, and chemical phenomena such as chemotaxis, ion transport, self-gravitating particles, and Brownian vortices. Existing methods struggle with the strong coupling and high nonlinearity and nonlocality of some of these systems, especially the ill-conditioned, convection-dominated problems. To overcome numerical difficulties, current approaches rely on initial guesses, preconditioning, or iterative techniques with no convergence guarantees. They might suffer from poor scalability, large memory usage, and difficulty to parallelize. Inspired by the connection of parabolic-elliptic systems to stochastic processes, we introduce a novel meshless, monolithic, and fully explicit method that naturally encapsulates the elliptic and parabolic operators into a single step which updates each node deterministically with global information. By being fully quadrature-based, it avoids solving systems of discretized equations and does not utilize initial guesses or preconditioning, while requiring little memory and being easy to parallelize. We first derive the method in an integral kernel formulation with quadratic complexity in the number of integration nodes and then leverage kernel-independent fast multipole methods (FMM) to present a scalable algorithm with linear complexity. We provide numerical examples for the Poisson-Nernst-Planck equations in one, two, and three dimensions, together with the derivation of the integral kernel for each case. Furthermore, the examples demonstrate the fast convergence and scalability of the FMM-accelerated algorithm, as well as its suitability for convection-dominated problems, making it competitive against traditional PDE solvers.

PDE systems↗
DOE OSTI2020

ELSI — An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

System Modeling and Robust Stability Region Analysis for Multi-inverters Based on VSG

As the number of inverter-interfaced distributed generators (IIDGs) increases, the decrease in the inertia of the microgrid affects the stability of microgrid voltage and current. The virtual synchronous generator (VSG) control method simulates the output characteristics of the synchronous machine to improve the inertia and damping of the microgrid. However, low-frequency oscillations can occur in systems with multi-VSGs connected in parallel, primarily when operating in island mode. Therefore, this article develops the small-signal state-space model for multi-inverters based on VSG and analyses the robust stability region (RSR) of the control parameters. Firstly, an extensible small-signal state-space model is established and simplified in the dq axis, which is a necessary preprocessing for the subsequent stability analysis. Secondly, the guardian map method based on bialternate product operation is constructed, and the RSR is established through translation mapping and rotation mapping. Therefore, the solution of RSR is transformed into the problem of identifying the Hurwitz matrix. Finally, the simulations and experiments verify that the calculated region can ensure stable operation during startup and meet the requirement to suppress low-frequency oscillations. In conclusion, the method of solving RSR proposed in this paper provides a basis for selecting controller parameters in practical engineering.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Rasterization with Data-Parallel Primitives

Parallel rasterization can suffer from race conditions during fragment generation, which is traditionally addressed by using specialized hardware accessible via vendor graphics APIs. Unfortunately, graphics APIs are increasingly problematic on high-performance computers, either because they are not provided or because of concerns about dependencies with in situ visualization. In response, we present a hardware-agnostic rasterization algorithm that handles race conditions using only data-parallel primitives (DPPs), enabling efficient rendering on HPC systems without graphics API dependencies and aligning with recent efforts to deliver visualization software with DPPs. Our evaluation consists of three phases: (1) evaluating portability across different CPU and GPU architectures, (2) evaluating competitiveness with a community standard, and (3) evaluating performance across varying workloads and available parallelism. The supporting experiments run on both AMD and NVIDIA GPUs, considering data sets as large as 460 million triangles and 160 million pixels. While performance generally falls short of graphics API baselines, it achieves interactive frame rates on most workloads. As a result, we conclude our approach is a viable solution for rasterization on high-performance computers since our approach is portably performant across different architectures without the need for specialized vendor support.

Buckley, Makani [University of Oregon] (ORCID:0009↗
DOE OSTI2024

High-performance data management for whole slide image analysis in digital pathology

When dealing with giga-pixel digital pathology in whole-slide imaging, a notable proportion of data records holds relevance during each analysis operation. For instance, when deploying an image analysis algorithm on whole-slide images (WSI), the computational bottleneck often lies in the input-output (I/O) system. This is particularly notable as patch-level processing introduces a considerable I/O load onto the computer system. However, this data management process could be further paralleled, given the typical independence of patch-level image processes across different patches. This paper details our endeavors in tackling this data access challenge by implementing the Adaptable IO System version 2 (ADIOS2). Our focus has been constructing and releasing a digital pathology-centric pipeline using ADIOS2, which facilitates streamlined data management across WSIs. Additionally, we’ve developed strategies aimed at curtailing data retrieval times. The performance evaluation encompasses two key scenarios: (1) a pure CPU-based image analysis scenario (“CPU scenario”), and (2) a GPU-based deep learning framework scenario (“GPU scenario”). Our findings reveal noteworthy outcomes. Under the CPU scenario, ADIOS2 showcases an impressive two-fold speed-up compared to the brute-force approach. In the GPU scenario, its performance stands on par with the cutting-edge GPU I/O acceleration framework, NVIDIA Magnum IO GPU Direct Storage (GDS). From what we know, this appears to be among the initial instances, if any, of utilizing ADIOS2 within the field of digital pathology. The source code has been made publicly available at https://github.com/hrlblab/adios.

Wang, Xiao↗
DOE OSTI2024

Performance Evaluation of Multi-Vendor Grid-Forming Inverters for Grid-Connected Operation Through Hardware Experimentation: Preprint

Existing real-world projects of GFM inverters that operate in parallel to power grids typically are sized between dozens and a few hundreds Megawatt (MW) scale according to a recent NERC GFM inverter white paper. These large systems are often difficult to evaluate prior to deployments because of their large size. The performance of smaller GFM inverters (dozens to a few hundreds MW) that operate parallel with power grids (distribution systems) is even less understood. There is an opportunity to better understand these systems through hardware testing under controlled laboratory conditions. Therefore, this paper presents the functional performance evaluation tests of multiple (three) commercial GFM inverters when they operate in parallel with the grid through hardware experiments. The goal of these tests is to explore the GFM inverters' functionalities and dynamic response when in parallel with power grids to eventually develop universal specifications for GFM inverters. Both steady state (changing the inverter's frequency and voltage droop) and transient (adding step change in grid's frequency/voltage) tests are performed for each GFM inverter with the same testing circuit and testing protocol. The experimental results indicate the bench-marked performance that: 1) the GFM inverters can be dispatched through frequency and voltage droop intercepts to output the target power when paralleled to the grid; 2) the GFM inverters automatically respond to system frequency and voltage events to output the needed power, however, the GFM inverters all show stability issues when absorbing reactive power from the grid.

grid-forming inverters↗
DOE OSTI2025

Modified Andronov-Hopf Oscillator-Based Grid-Forming Converter with Emulated Virtual Cable for Enhanced Power Sharing Performance

Nonlinear oscillator-based grid-forming converters offer superior dynamic and steady-state performance, making them an attractive solution for interconnecting renewable resources. This paper proposes a novel modified Andronov-Hopf oscillator to enhance the operating spectrum and facilitate the integration of renewable energy sources. An inner loop controller based on the Lyapunov energy function is implemented to achieve robust stability and performance, while a virtual cable emulation strategy enables seamless parallel operation. Comprehensive modeling and simulation studies validate the effectiveness of the proposed system, demonstrating its capabilities in addressing diverse operating scenarios, including grid faults, renewable energy fluctuations, and parallel operation. The proposed solution exhibits fast transient response, robust stability, and flexible operation, making it a valuable contribution to the field of renewable energy integration. The results of this study can be used to inform the design and implementation of next-generation grid-forming converters, enabling a more sustainable and reliable energy future. Additionally, the proposed system's ability to operate in both grid-connected and islanded modes makes it an ideal candidate for remote and off-grid renewable energy applications. The proposed solution's scalability and modularity also make it suitable for large-scale renewable energy integration. The proposed system is verified through MATLAB/Simulink and PLECS simulations, demonstrating its effectiveness in ensuring robust and efficient operation.

Andronov-Hopf Oscillator (AHO)↗
DOE OSTI2023

Hybrid Simulation of Proton Cyclotron Waves Upstream of Mars Generated by Pickup Ion Beam Distribution

Linear instability analysis as well as a corresponding two‐dimensional hybrid simulation are performed to examine the excitation of the proton cyclotron waves observed upstream of Mars. The waves are believed to be excited by the pickup ions produced from the ionization of the Martian hydrogen exosphere. And previous statistical analysis of wave observations suggested that the waves are mostly related to pickup ion beam velocity distributions. While earlier linear instability analysis of pickup ion beam distributions has mainly been focused on the parallel unstable modes, our analysis reveals that the maximum growth rate occurs at very oblique propagation. The corresponding hybrid simulation confirms the linear analysis results and further demonstrates that the pickup ions are scattered toward an isotropic shell velocity distribution by the waves excited. Interestingly, the waves at oblique propagation gradually damp out and the system is eventually dominated by waves of quasi‐parallel propagation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

New scaling and nuclear structure aspects in heavy-ion fusion reactions

Three new behaviors have been found in comparisons of fusion cross sections for different collision systems. root (1) Replacing the energy E with a scaling one, E scal = (E-V g )/($\sqrt{2}$W g ), is successful for washing out the Coulomb interaction in the spectra of fusion cross sections, where V g and W g are barrier height and width of the single-Gaussian barrier distribution model. (2) In a representation of σE vs the scaling energy, E scal , all data sets display in parallel. Here, the ratio for sigma E from any two fusion systems over the whole range is a constant value. That behavior is also studied in another representation, in which the data sets display as parallel horizontal lines for any heavy-ion fusion system. (3) The constant ratio value is the ratio of parameter products, $R^2_gW_g$, of the two systems; where R g is the barrier radius obtained in the single-Gaussian barrier distribution model. Moreover, when comparing neighboring collision systems at the same E scal , the ratio of sigma is near a constant value within a few percent over the whole range. Thus a quantitative comparison for the fusion enhancement for neighboring systems is developed. The present finding could be beneficial for predicting unmeasured fusion cross sections.

Jiang, C. L. [Argonne National Laboratory (ANL), A↗
DOE OSTI2025

Monitoring pipeline integrity of underground gas storage facilities using membrane-based electrochemical sensors

Effective monitoring of internal corrosion risk is crucial to ensuring the safety and longevity of natural gas pipeline infrastructure. While electrochemical sensors are commonly used to assess corrosion rates and corrosion indicators in aqueous fluids, they are rarely used in gas pipelines as these fluids lack the ionic conductivity needed for electrochemical measurements. The inclusion of ion-conductive membranes into electrochemical sensors can extend their functionality into humidified gas streams, providing critical information about emerging corrosion events that are common during withdrawal season in pipeline systems downstream from underground storage facilities. In parallel, new protective films, like those obtained through cold spray coating, are being developed to protect oil and gas pipelines and recover losses in structural integrity due to corrosion damage. Herein, we demonstrate how membrane-based electrochemical sensors (MBES) can be used to monitor fluid corrosivity by examining their response to changes in water content for a wide range of fluid compositions. It was found that MBES readings were highly sensitive to water content changes with membrane conductivity measurements varying from 10 –6 to 10 –1 S cm -1 , and corrosion rate measurements which varied from 10 –7 to 1 mm y -1 . Electron microscopy confirmed that the self-healing characteristics of metal coating films were still active despite their inclusion into an MBES probe. In conclusion, these findings indicate that membrane-based corrosion monitoring can be expanded to monitor coated-pipeline materials and provide early detection of emerging corrosion upsets relevant to underground gas storage facilities.

Electrochemical sensor↗
DOE OSTI2026

CHICOX, a heavy-ion detection system for GRETA

The CHICOX detection system is an array of position sensitive parallel plate avalanche counters used for heavy ion detection in in-beam particle-gamma coincidence experiments. CHICOX, an upgrade of the CHICO2 array, is geometrically compatible with the GRETINA and GRETA gamma-ray arrays and provides an angular resolution sufficient to utilize the excellent position resolution of GRETINA/GRETA. CHICOX was successfully commissioned and fielded as an auxiliary detector to GRETINA in a campaign of stable-beam Coulomb excitation experiments at the ATLAS facility of Argonne National Laboratory. We report here on the design and in-beam performance of the CHICOX array.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Load‐Balancing Intense Physics Calculations to Embed Regionalized High‐Resolution Cloud Resolving Models in the E3SM and CESM Climate Models

Abstract We design a new strategy to load‐balance high‐intensity sub‐grid atmospheric physics calculations restricted to a small fraction of a global climate simulation's domain. We show why the current parallel load balancing infrastructure of Community Earth System Model (CESM) and Energy Exascale Earth Model (E3SM) cannot efficiently handle this scenario at large core counts. As an example, we study an unusual configuration of the E3SM Multiscale Modeling Framework (MMF) that embeds a binary mixture of two separate cloud‐resolving model grid structures that is attractive for low cloud feedback studies. Less than a third of the planet uses high‐resolution (MMF‐HR; sub‐km horizontal grid spacing) relative to standard low‐resolution (MMF‐LR) cloud superparameterization elsewhere. To enable MMF runs with Multi‐Domain cloud resolving models (CRMs), our load balancing theory predicts the most efficient computational scale as a function of the high‐intensity work's relative overhead and its fractional coverage. The scheme successfully maximizes model throughput and minimizes model cost relative to precursor infrastructure, effectively by devoting the vast majority of the processor pool to operate on the few high‐intensity (and rate‐limiting) high‐resolution (HR) grid columns. Two examples prove the concept, showing that minor artifacts can be introduced near the HR/low‐resolution CRM grid transition boundary on idealized aquaplanets, but are minimal in operationally relevant real‐geography settings. As intended, within the high (low) resolution area, our Multi‐Domain CRM simulations exhibit cloud fraction and shortwave reflection convergent to standard baseline tests that use globally homogenous MMF‐LR and MMF‐HR. We suggest this approach can open up a range of creative multi‐resolution climate experiments without requiring unduly large allocations of computational resources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Multi-dimensional incoherent Thomson scattering system in PHAse Space MApping (PHASMA) facility

A multi-dimensional incoherent Thomson scattering diagnostic system capable of measuring electron temperature anisotropies at the level of the electron velocity distribution function (EVDF) is implemented on the PHAse Space MApping facility to investigate electron energization mechanisms during magnetic reconnection. This system incorporates two injection paths (perpendicular and parallel to the axial magnetic field) and two collection paths, providing four independent EVDF measurements along four velocity space directions. For strongly magnetized electrons, a 3D EVDF comprised of two characteristic electron temperatures perpendicular and parallel to the local magnetic field line is reconstructed from the four measured EVDFs. As a result, validation of isotropic electrons in a single magnetic flux rope and a steady-state helicon plasma is presented.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Modeling of the ECCD injection effect on the Heliotron J and LHD plasma stability

The aim of the study is to analyze the stability of the energetic particle modes (EPM) and Alfven Eigenmodes (AE) in Helitron J and LHD plasma if the electron cyclotron current drive (ECCD) is applied. Additionally, the analysis is performed using the code FAR3d that solves the reduced MHD equations describing the linear evolution of the poloidal flux and the toroidal component of the vorticity in a full 3D system, coupled with equations of density and parallel velocity moments for the energetic particle (EP) species, including the effect of the acoustic modes. The Landau damping and resonant destabilization effects are added via the closure relation. The simulation results show that the n = 1 EPM and n = 2 global AE (GAE) in Heliotron J plasma can be stabilized if the magnetic shear is enhanced at the plasma periphery by an increase (co-ECCD injection) or decrease (ctr-ECCD injection) of the rotational transform at the magnetic axis ($\rlap{-} \iota_{0}$). In the ctr-ECCD simulations, the EPM/AE growth rate decreases only below a given $\rlap{-} \iota_{0}$, similar to the ECCD intensity threshold observed in the experiments. In addition, ctr-ECCD simulations show an enhancement of the continuum damping. The simulations of the LHD discharges with ctr-ECCD injection indicate the stabilization of the n = 1 EPM, n = 2 toroidal AE (TAE) and n = 3 TAE, caused by an enhancement of the continuum damping in the inner plasma leading to a higher EP β threshold with respect to the co- and no-ECCD simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗