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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

ExaWind: Then and Now

The scientific goal of the ExaWind project is to advance our fundamental understanding of the flow physics governing whole wind plant performance, including wake formation, complex terrain impacts, and turbine-turbine-interaction effects. The primary application codes in the ExaWind environment are Nalu-Wind, an unstructured-grid computational fluid dynamics (CFD) code, AMR-Wind, a structured-grid CFD code, and OpenFAST, a whole-turbine simulation code. In this poster we present the current status of the ExaWind software stack in the context of the modeling and simulation capabilities when the project started in 2016.

computational fluid dynamics↗
DOE OSTI2026

Feasibility Study on Implementing a Staggered-Grid Finite Volume Method for System Analysis Code Development Under the MOOSE Framework

Here, this work summarizes a feasibility study on testing numerical algorithms that are suitable and efficient for advanced system analysis code development under the mutli-physics framework, MOOSE. The key to the test bed is the implementation of high-order one-dimensional staggered-grid finite volume method (SG-FVM), and its direct interaction with the linear/nonlinear solver, PETSc. The test bed utilized a more flexible code structure to enable the finite volume method implementation and direct interacting with the solver package, instead of using the natively supported finite element method by the framework. Using a suite of selected test problems with different problem sizes and levels of complexity, the implemented SG-FVM demonstrated superior performance improvement against a direct finite element method implementation through MOOSE. On two computer systems, the speedup was observed to be significant, with at least one order of magnitude of solving time reduction. For a complex reactor model, transient simulation was performed using the newly developed finite volume method code, the results of which agree very well with the reference results from the finite element method code. Overall, this study demonstrates a successful feasibility study on the proposed numerical algorithms and software structure to support advanced system analysis tool development.

MOOSE↗
DOE OSTI2022

INGRID: An interactive grid generator for 2D edge plasma modeling

A fusion boundary-plasma domain is defined by axisymmetric magnetic surfaces where the geometry is often complicated by the presence of one or more X-points; and modeling boundary plasmas usually relies on computational grids that account for the magnetic field geometry. The new grid generator INGRID (Interactive Grid Generator) presented in this work is a Python-based code for calculating grids for fusion boundary plasma modeling, for a variety of configurations with one or two X-points in the domain. INGRID first performs partitioning over the domain consisting of a small number of patches conforming to the magnetic field and wall geometry; then it generates a subgrid on each of the patches and joins them into a global grid. This domain partitioning strategy makes possible a uniform treatment of various configurations with one or two X-points in the domain. This includes single-null, double-null, and other configurations with two X-points in the domain. The INGRID design allows generating grids either interactively, via a parameter-file driven GUI, or using a non-interactive script-controlled workflow. Results of testing demonstrate that INGRID is a flexible, robust, and user-friendly grid-generation tool for fusion boundary-plasma modeling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

OPEN-CODE, REAL-TIME EMULATION TESTBED OF GRID-CONNECTED TYPE-3 WIND TURBINE SYSTEM WITH HARDWARE VALIDATION

This paper presents the design and development of an open-code Type-3 wind turbine virtual-testbed for real-time simulations. The proposed testbed includes the bare code for all the models required to emulate a Type-3 wind turbine system: the Doubly-Fed Induction Generator (DFIG) dynamic model, single-mass drive train, wind turbine system, and average model of the back to back power. This testbed can be executed in PC-layer for offline simulations or can be executed in real-time on the National Instruments (NI)-CompactRIO (cRIO) platform. The discrete-time models are implemented on the Field Programmable Gate Array (FPGA), using LabVIEW, and validated against a physical hardware setup. The emulated stator and rotor currents and DC-link voltage are compared against physical measurements creating a validated platform independent from third-party models and suitable for applications in real-time. The proposed testbed is intended to be available to researchers, wind turbine manufacturers, and utility companies to perform tests using a validated platform to verify proposed control designs of DFIG wind turbines.

Ferrari Maglia, Max↗
DOE OSTI2026

EVs-at-RISC: A Secure and Resilient Interoperable SCM Control System Architecture for Electric Vehicle’s-at-Scale (Final Technical Report)

The EVs-at-RISC project was a five-year research, development, and demonstration initiative to create foundational tools for utility-scale fleet aggregation and Smart Charge Management (SCM) of Electric Vehicles (EV), Electric Vehicle Charging Infrastructure (EVCI), and related Distributed Energy Resources (DER). Rather than seeking to develop and demonstrate highly perfected SCM algorithms and control strategies, this project instead focused on creating foundational software solutions that enable unprecedented digital interoperability across the communications technologies and vendor platforms used to manage EV , EVCI, and DER, as well as existing energy management infrastructure operated by utilities, grid operators, and aggregators. This project then extends these novel interoperability capabilities to develop and deploy powerful middleware abstractions across grid edge networks and EVCI/DER fleet aggregations incorporating modern software tools and best practices, such as CI/CD, to bring the immense capabilities of infrastructure-as-code and policy-as-code to modern grid edge network environments. This addresses the foremost systemic issues preventing realization of any net operational benefits from scaled deployment of behind-the-meter EV, EVCI, and DER assets in electric power grids and markets today. The results of this approach and project unlock massive potential for new SCM capabilities to be easily prototyped, evaluated, and deployed at-scale within the existing grid edge network infrastructure and EVCI/DER technology ecosystem. The EVs-at-RISC project achieves this by extending Open Field Message Bus (OpenFMB), a conceptual model for digital interoperability and distributed intelligence in traditional front-of-meter utility SCADA networks, validating our hypothesis that OpenFMB could be similarly used to solve systemic digital interoperability issues in behind-the-meter environments and unlock real-world utility-scale SCM capabilities without requiring any new proprietary vendor solutions or significant infrastructure reconfiguration.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

pyRMG: A framework for high-throughput, large-cell DFT calculations on supercomputers

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density functional theory (DFT) code’s grid-decomposition approach scales nearly linearly with the number of graphics processing units (GPUs), even for simulations exceeding thousands of atoms. This scalability makes RMG a compelling tool for high-throughput DFT studies of materials that would otherwise be bottlenecked in other codes (for example, by global fast Fourier transforms in plane-wave DFT). However, the limited workflow infrastructure for RMG has thus far constrained its adoption to a small user community. In this work, we present pyRMG, a Python package designed to streamline the setup and execution of RMG DFT calculations. Built on the pymatgen and ASE (Atomic Simulation Environment) computational materials science Python packages, pyRMG automates input generation and convergence checking, and it integrates with modern job schedulers (e.g., Flux) on leadership-class platforms such as Frontier and Perlmutter. Here, we demonstrate pyRMG for a high-throughput study of strain effects in 2D 2L-Bi 2 Se 3 /2L-NbSe 2 heterostructures, which offers chemical insights into this system and shows that RMG-based workflows can converge with limited user intervention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Rendezvous algorithms for large-scale modeling and simulation

Rendezvous algorithms encode a communication pattern that is useful when processors sending data do not know who the receiving processors should be, or vice versa. The idea is to define an intermediate decomposition where datums from different sending processors can ”rendezvous” to perform a computation, in a manner that both the senders and eventual receivers of the results can identify the appropriate rendezvous processor. Though they were originally designed for interpolating between overlaid grids with independent parallel decompositions (Plimpton et al., 2004), we have recently found rendezvous algorithms useful for a variety of operations in particle- or grid-based simulation codes when running large problems on large numbers of processors. In particular, we show they can perform well when a load-balanced intermediate decomposition is randomized and not spatial, requiring all-to-all communication to move data between processors. In this case rendezvous algorithms leverage the large bisection communication bandwidths which parallel machines provide. We describe how rendezvous algorithms work in a scientific computing context and give specific examples for molecular dynamics and Direct Simulation Monte Carlo codes which result in dramatic performance improvements versus simpler algorithms which do not scale as well. We explain how a generic rendezvous algorithm can be implemented, and also point out similarities with the MapReduce paradigm popularized by Google and Hadoop.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Computational Evaluation of Thermal Response of Open-Cell Foam With Circular Pore (Computional Evaluation of Thermal Response of Open-Cell Foam with Circular Pore)

The evaluation of effective material properties in heterogeneous materials (e.g., composites or multicomponent structures) critically relevant to a wide spectrum of applications, including nuclear power, electronic packaging, flame retardants, hypersonics, and gas turbine power. The work described in this paper is centered around the numerical assessment of the thermal behavior of porous materials obtained from finite element thermal modeling and simulation. Here, two-dimensional, steady state analyses were performed on unit cells with centered, circular pores using a second order accurate Galerkin finite element method (FEM). The effective thermal conductivities of the porous systems were examined, encompassing a range of porosities from 4.9% to 60.1%. The geometries of the models were generated based on ordered circular pores for each modeled porosity level. The system response quantity (SRQ) under investigation was the dimensionless effective thermal conductivity across the unit cell. The dimensionless effective thermal conductivity was compared across all simulated cases, producing a trend between porosity and effective thermal conductivity. In the presented investigation, the method of manufactured solutions (MMS) was used to perform code verification, and the grid convergence index (GCI) was employed to estimate discretization uncertainty as solution verification. Code verification concluded an approximately second order accurate Galerkin FEM solver. It was found that the introduction of porosity to the unit cell material structure reduces effective thermal conductivity, as anticipated. Numerical results obtained in this study are compared to an analytical solution and to a sample of empirical data.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dust Survival in Galactic Winds

This repository contains three-dimensional volumetric data from an Eulerian hydrodynamical simulation (conducted on a uniform Cartesian grid) generated by the Cholla hydrodynamics code. The datasets contain snapshots (full-grid, projections, and slices) in the HDF5 format of a multi-phase medium in which a hot, diffuse, dust-free background wind accelerates a cool, dense cloud of gas and dust. This scenario is intended to represent a supernova-driven galactic outflow, in which hot supernova winds are thought to accelerate cool interstellar medium material out of the galactic disk into the surrounding circumgalactic medium. There are three separate datasets for simulations corresponding to three cloud evolutionary scenarios: long-term cloud survival (surv), marginal cloud survival (disr), and cloud destruction (dest). Projection and slice images of the simulations are also included in this repository.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Distributing User Code with the CernVM FileSystem

Experiment code is successfully being distributed to grid jobs with the CernVM FileSystem (CVMFS). End user code (such as for physics analysis) has not been using CVMFS.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

The role of rotation-vibration coupling in symmetric and asymmetric isotopomers of ozone

A theoretical framework and a computer code (SpectrumSDT) are developed for accurate calculations of coupled rotational–vibrational states in triatomic molecules using hyper-spherical coordinates and taking into account the Coriolis coupling effect. Concise final formulas are derived for the construction of the Hamiltonian matrix using an efficient combination of the variational basis representation and discrete variable representation methods with locally optimized basis sets and grids. First, the new code is tested by comparing its results with those of the APH3D program of Kendrick et al. [Kendrick, Pack, Walker, and Hayes, J. Chem. Phys. 110, 6673 (1999)]. Then, accurate calculations of the rovibrational spectra are carried out for doubly substituted symmetric ( 18 O 16 O 18 O) and asymmetric ( 18 O 18 O 16 O) ozone isotopomers for the total angular momentum up to J = 5. Together with similar data recently reported for the singly substituted symmetric ( 16 O 18 O 16 O) and asymmetric ( 16 O 16 O 18 O) ozone isotopomers, these calculations quantify the role of the Coriolis coupling effect in the large mass-independent isotopic enrichment of ozone, observed in both laboratory experiments and the atmosphere of the Earth. It is found that the Coriolis effect in ozone is relatively small, as evidenced by deviations of its rotational constants from the symmetric-top-rotor behavior, magnitudes of parity splittings (Λ-doubling), and ratios of rovibrational partition functions for asymmetric vs symmetric ozone molecules. It is concluded that all of these characteristics are influenced by the isotopic masses as much as they are influenced by the overall symmetry of the molecule. It is therefore unlikely that the Coriolis coupling effect could be responsible for symmetry-driven mass-independent fractionation of oxygen isotopes in ozone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

$κ$monty: a Monte Carlo Compton scattering code including non-thermal electrons

Low-luminosity active galactic nuclei are strong sources of X-ray emission produced by Compton scattering originating from the accretion flows surrounding their supermassive black holes. The shape and energy of the resulting spectrum depend on the shape of the underlying electron distribution function (DF). In this work, we present an extended version of the GRMONTY code, called ΚMONTY. The GRMONTY code previously only included a thermal Maxwell–Jütner electron DF. We extend the GRMONTY code with non-thermal electron DFs, namely the κ and power-law DFs, implement Cartesian Kerr–Schild coordinates, accelerate the code with MPI, and couple the code to the non-uniform adaptive mesh refinement grid data from the general relativistic magnetohydrodynamics code BHAC. For the Compton scattering process, we derive two sampling kernels for both DFs. Finally, we present a series of code tests to verify the accuracy of our schemes. The implementation of non-thermal DFs opens the possibility of studying the effect of non-thermal emission on previously developed black hole accretion models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Adaptive finite differencing in high accuracy electronic structure calculations

Abstract A multi-order Adaptive Finite Differencing (AFD) method is developed for the kinetic energy operator in real-space, grid-based electronic structure codes. It uses atomic pseudo orbitals produced by the corresponding pseudopotential codes to optimize the standard finite difference (SFD) operators for improved precision. Results are presented for a variety of test systems and Bravais lattice types, including the well-known Δ test for 71 elements in the periodic table, the Mott insulator NiO, and borax decahydrate, which contains covalent, ionic, and hydrogen bonds. The tests show that an 8th-order AFD operator leads to the same average Δ value as that achieved by plane-wave codes and is typically far more accurate and has a much lower computational cost than a 12th-order SFD operator. The scalability of real-space electronic calculations is demonstrated for a 2016-atom NiO cell, for which the computational time decreases nearly linearly when scaled from 18 to 144 CPU-GPU nodes.

Briggs, E. L. (ORCID:0000000343983492)↗
DOE OSTI2024

Modeling the Progenitor Stars of Observed Type IIP Supernovae

Abstract Type IIP supernovae (SNe IIP) are thought to originate from the explosion of massive stars >10M ⊙ . Their luminosity is primarily powered by the explosion energy and the radioactive decay energy of 56 Co, with the photosphere location regulated by hydrogen recombination. However, the physical connections between SNe IIP and their progenitor stars remain unclear. This paper presents a comprehensive study of SNe IIP and their progenitor stars by using the one-dimensional stellar evolution code,MESA. Our model grids consider the effects of stellar metallicity, mass, and rotation in the evolution of massive stars, as well as the explosion energy and 56 Ni production in modeling supernovae. To elucidate the observed SNe IIP and their origins, we compare their light curves (LCs) with our models. Furthermore, we investigate the impact of stellar parameters on LCs by considering stellar mass, metallicity, rotation, explosion energy, and 56 Ni production. We find that more massive stars exhibit longer plateaus due to increased photon diffusion time caused by massive ejecta. Higher metallicity leads to increased opacity and mass loss of progenitor stars. Rapid rotation affects internal stellar structures, enhancing convective mixing and mass loss, potentially affecting the plateau’s brightness and duration. Higher explosion energy results in brighter but shorter plateaus due to faster-moving ejecta. 56 Ni mass affects late-time luminosity and plateau duration, with larger masses leading to slower declines.

Astronomy & Astrophysics↗
DOE OSTI2025

GR-Athena++: General-relativistic Magnetohydrodynamics Simulations of Neutron Star Spacetimes

We present the extension of GR-Athena++ to general-relativistic magnetohydrodynamics (GRMHD) for applications to neutron star spacetimes. The new solver couples the constrained transport implementation of Athena++ to the Z4c formulation of the Einstein equations to simulate dynamical spacetimes with GRMHD using oct-tree adaptive mesh refinement. We consider benchmark problems for isolated and binary neutron star spacetimes demonstrating stable and convergent results at relatively low resolutions and without grid symmetries imposed. The code correctly captures magnetic field instabilities in nonrotating stars with total relative violation of the divergence-free constraint of 10 –16 . It handles evolutions with a microphysical equation of state and black hole formation in the gravitational collapse of a rapidly rotating star. For binaries, we demonstrate correctness of the evolution under the gravitational radiation reaction and show convergence of gravitational waveforms. We showcase the use of adaptive mesh refinement to resolve the Kelvin–Helmholtz instability at the collisional interface in a merger of magnetised binary neutron stars. GR-Athena++ shows strong scaling efficiencies above 80% in excess of 10 5 CPU cores and excellent weak scaling is shown up to ~5 × 10 5 CPU cores in a realistic production setup. GR-Athena++ allows for the robust simulation of GRMHD flows in strong and dynamical gravity with exa-scale computers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

NGEE Arctic Integrated Modeling (IM2): Improved subgrid hillslope hydrologic connectivity

This data product represents the integration of new code capability for arctic tundra hillslope hydrologic processes into the Energy Exascale Earth System Model (E3SM), through the E3SM Land Model (ELM) component. This code integration is the result of collaborative effort between the NGEE Arctic project and the E3SM project. The current ELM represents water movement primarily through vertical processes, such as precipitation, canopy interception, evaporation, infiltration, and soil water movement. Lateral water movement—such as surface runoff, subsurface flow, and river transport—plays a significant role in the hydrological cycle, especially in regions with varied topography. While E3SM includes a runoff routing component representing water transport in the river network, the lateral transport of water at the subgrid scale within the land model has previously not been taken into account. With the recent development of topographic units within the ELM subgrid data structure, there is an opportunity to simulate hillslope hydrologic connectivity by introducing water transport along topographic gradients. We expect that more realistic representation of hillslope hydrologic processes will lead to improved predictions of both soil water content and river network flows. Lateral transport of water at and near the surface is represented as a sub-grid process in this new code development. Water is tracked as it moves from higher to lower elevations within a gridcell. This capability uses the nested hierarchical sub-grid scheme within ELM to connect water fluxes from sub-grid elements with higher elevation to those with lower elevation. This data record consists of a single document (pdf format) that describes the theoretical basis for the hillslope hydrology processes added to ELM, and describes the modifications made to the ELM code. The Methods section of this metadata record includes a link to the public E3SM code repository where the exact code modifications as integrated in E3SM can be accessed. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

Thornton, Peter E [ORNL] (ORCID:0000000247595158)↗
DOE OSTI2021

Spatial coupling of gyrokinetic simulations, a generalized scheme based on first-principles

In this paper, we present a scheme that spatially couples two gyrokinetic codes using first-principles. Coupled equations are presented and a necessary and sufficient condition for ensuring accuracy is derived. This new scheme couples both the field and the particle distribution function. The coupling of the distribution function is only performed once every few time-steps, using a five-dimensional (5D) grid to communicate the distribution function between the two codes. This 5D grid interface enables the coupling of different types of codes and models, such as particle and continuum codes, or delta-f and total-f models. Transferring information from the 5D grid to the marker particle weights is achieved using a new resampling technique. Demonstration of the coupling scheme is shown using two XGC gyrokinetic simulations for both the core and edge. We also apply the coupling scheme to two continuum simulations for a one-dimensional advection–diffusion problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗