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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

3D Radiative MHD Modeling of the Solar Atmospheric Dynamics and Structure

Dramatic dynamical phenomena accompanied by strong thermodynamic and magnetic structuring are the primary drivers of great interest in studying the solar atmosphere with high spatial and temporal resolutions. Using current computational capabilities, it has become possible to model the magnetized solar plasma in different regimes with a high degree of realism. To study the fine structuring of the solar atmosphere and dynamics, we use 3D MHD radiative models covering all layers from the upper convection zone to the corona. Realistic 3D radiative MHD modeling of the solar magnetoconvection and atmosphere allows us to generate synthetic observables that directly link the physical properties of the solar plasma to spectroscopic observables. In the presentation, we discuss qualitative and quantitative changes of the atmospheric structure and dynamics at different layers of the solar atmosphere, properties of acoustic and surface gravity waves, sources of local heating in the chromosphere-corona transition region, formation of shocks, and high-frequency oscillations in the corona, as well as manifestation of these phenomena in the modeled observables.

SMD↗
NASA NTRS2019

Extraction of Dynamic Inflow Models for Coaxial and Tandem Rotors from CFD Simulations

The dynamic inflow coupling with rotor/body dynamics is crucial in the analysis of stability and control law design for helicopters. Over the past several decades, finite-state inflow models for single rotor configurations in hover, forward flight, and maneuver have developed (Ref.1-3). By capturing the interference effects between rotors, the extension of pressure potential finite state inflow model has promising result for coaxial rotor configuration (Ref.4-6). Recently, the focus of the dynamic inflow modeling has shifted to tandem rotor configurations (Ref.7, 8). The development of the dynamic inflow models for tandem rotor configuration still have some limitations due to the lack of knowledge of rotor-to-rotor interference, and rotor-wake interference. Experimental methods, and computational fluid dynamics methods are commonly used to understand the rotor performance and rotor airload variations, and measure or predict inflow velocity distributions at the rotor desk. The inflow distributions are subsequently used to improve the dynamic inflow models. Tandem rotor configurations have been studied experimentally and computationally for several decades (Ref.9-12). Sweet (Ref.10) observed that a tandem rotor with 76-percent-radius overlap required 14% more induced power at hovering condition, relative to an isolated rotor of equivalent disk area. Sweet also found that, above a shaft-to-shaft distance of 1.03 diameter, the performance of the tandem rotor was nearly the same as two isolated rotors. The objective of the present study is to apply computational fluid dynamics simulations of tandem rotors for the extraction of dynamic inflow models. The extended methodology is first validated by comparing the computed induced power against test data. Subsequently inflow distributions and wake structures are analyzed.

Extraction of Dynamic Inflow Models↗
NASA NTRSDate not supplied

Wall Modeled Large Eddy Simulations for NASA’s Jet Noise Consensus Database of Single-Flow, Round, Convergent Jets

A campaign of wall-modeled large-eddy simulations (WMLES) using structured curvilinear overlapping grids has been performed with the Launch Ascent and Vehicle Aerodynamics(LAVA) computational fluid dynamics (CFD) software to predict jet noise for single-stream axisymmetric round jets. The simulations address the new Prediction Uncertainty Reduction(PUR) technical challenge within the context of NASA’s Commercial Supersonic Technology(CST) project. The goal of PUR is to quantify and reduce uncertainties from scale-resolving simulations to assess noise characteristics of next generation quiet supersonic commercial jets during takeoff and landing conditions where the noise from the exhaust jet dominates. The focus of this effort is to generate a simulation database for single-stream axisymmetric round nozzles at several conditions both for static (no ambient co-flow), which is the focus of this article, and in-flight (flight stream co-flow) conditions, which are beyond the current scope. Nine different flow conditions ranging in jet exit Mach number from 0.38 to 1.0 with nozzle temperature ratios (NTR) from 0.84 to 2.7 have been conducted. Details of the structured overset grids, numerical discretization and wall-model are provided. Near-field comparisons to PIV data show great agreement for both velocity and normal stresses, however a systematic TKE overshoot at the nozzle exit is seen in the lip line shear-layer. A permeable Ffowcs Williams Hawkings (FWH) surface, enclosing the jet, is used to predict far-field noise from the simulated flow-field. Comparison of CFD predictions to microphone array measurements demonstrate excellent agreement within the resolved frequency range. A systematic under-prediction of far-aft observer angles larger than 150 degrees has been observed across all simulations. We achieved a cost reduction of an order of magnitude for these WMLES compared to an earlier study of this configuration due to algorithmic and software improvements. The accuracy of the results and short turnaround time demonstrate that WMLES within the LAVA framework is a cost-effective approach for jet noise predictions that could soon be incorporated into the design cycle of jet noise reduction technologies.

CST↗
DOE OSTI2026

Dynamic Transmission Line Switching Amid Wildfire-Prone Weather Under Decision-Dependent Uncertainty

During dry and windy seasons, environmental conditions significantly increase the risk of wildfires, exposing power grids to disruptions caused by transmission line failures. Wildfire propagation exacerbates grid vulnerability, potentially leading to prolonged power outages. To address this challenge, we propose a multistage optimization model that dynamically adjusts transmission grid topology in response to wildfire propagation, aiming to develop an optimal response policy. By accounting for decision-dependent uncertainty, where line survival probabilities depend on usage, we employ distributionally robust optimization to model uncertainty in line survival distributions. We adapt the stochastic nested decomposition algorithm and derive a deterministic upper bound for its finite convergence. To enhance computational efficiency, we exploit the Lagrangian dual problem structure for a faster generation of Lagrangian cuts. Using realistic data from the California transmission grid, we demonstrate the superior performance of dynamic response policies against two-stage alternatives through a comprehensive case study. In addition, after solving the multistage formulation, we construct easy-to-implement policies that significantly reduce computational burden while maintaining good performance in real-time deployment. History: Accepted by Russell Bent, Area Editor for Network Optimization: Algorithms and Applications. Funding: This work was supported by the U.S. Department of Energy, Office of Electricity [Grant DE-AC02-05CH11231]. The work of R. Jiang was supported in part by the U.S. National Science Foundation, Division of Electrical, Communications and Cyber Systems [Grant ECCS-1845980] and the U.S. Air Force Office of Scientific Research [Grant FA9550-23-1-0323]. Supplemental Material: The software that supports the findings of this study is available within the paper and its Supplemental Information ( https://pubsonline.informs.org/doi/suppl/10.1287/ijoc.2025.1210 ) as well as from the IJOC GitHub software repository ( https://github.com/INFORMSJoC/2025.1210 ). The complete IJOC Software and Data Repository is available at https://informsjoc.github.io/ .

Estrada-Garcia, Juan-Alberto↗
NASA NTRS1991

An adaptive grid method for computing time accurate solutions on structured grids

The solution method consists of three parts: a grid movement scheme; an unsteady Euler equation solver; and a temporal coupling routine that links the dynamic grid to the Euler solver. The grid movement scheme is an algebraic method containing grid controls that generate a smooth grid that resolves the severe solution gradients and the sharp transitions in the solution gradients. The temporal coupling is performed with a grid prediction correction procedure that is simple to implement and provides a grid that does not lag the solution in time. The adaptive solution method is tested by computing the unsteady inviscid solutions for a one dimensional shock tube and a two dimensional shock vortex iteraction.

Bockelie, Michael J.↗
NASA NTRS2002

An Analysis of Performance Enhancement Techniques for Overset Grid Applications

The overset grid methodology has significantly reduced time-to-solution of high-fidelity computational fluid dynamics (CFD) simulations about complex aerospace configurations. The solution process resolves the geometrical complexity of the problem domain by using separately generated but overlapping structured discretization grids that periodically exchange information through interpolation. However, high performance computations of such large-scale realistic applications must be handled efficiently on state-of-the-art parallel supercomputers. This paper analyzes the effects of various performance enhancement techniques on the parallel efficiency of an overset grid Navier-Stokes CFD application running on an SGI Origin2000 machine. Specifically, the role of asynchronous communication, grid splitting, and grid grouping strategies are presented and discussed. Results indicate that performance depends critically on the level of latency hiding and the quality of load balancing across the processors.

Djomehri, J. J.↗
NASA NTRS2003

Performance Enhancement Strategies for Multi-Block Overset Grid CFD Applications

The overset grid methodology has significantly reduced time-to-solution of highfidelity computational fluid dynamics (CFD) simulations about complex aerospace configurations. The solution process resolves the geometrical complexity of the problem domain by using separately generated but overlapping structured discretization grids that periodically exchange information through interpolation. However, high performance computations of such large-scale realistic applications must be handled efficiently on state-of-the-art parallel supercomputers. This paper analyzes the effects of various performance enhancement strategies on the parallel efficiency of an overset grid Navier-Stokes CFD application running on an SGI Origin2000 machinc. Specifically, the role of asynchronous communication, grid splitting, and grid grouping strategies are presented and discussed. Details of a sophisticated graph partitioning technique for grid grouping are also provided. Results indicate that performance depends critically on the level of latency hiding and the quality of load balancing across the processors.

Djomehri, M. Jahed↗
DOE OSTI2023

The confluence of machine learning and multiscale simulations

Multiscale modeling has a long history of use in structural biology, as computational biologists strive to overcome the time- and length-scale limits of atomistic molecular dynamics. Contemporary machine learning techniques, such as deep learning, have promoted advances in virtually every field of science and engineering and are revitalizing the traditional notions of multiscale modeling. Deep learning has found success in various approaches for distilling information from fine-scale models, such as building surrogate models and guiding the development of coarse-grained potentials. However, perhaps its most powerful use in multiscale modeling is in defining latent spaces that enable efficient exploration of conformational space. In conclusion, this confluence of machine learning and multiscale simulation with modern high-performance computing promises a new era of discovery and innovation in structural biology.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1978

Synthesis of aircraft structures using integrated design and analysis methods

A systematic research is reported to develop and validate methods for structural sizing of an airframe designed with the use of composite materials and active controls. This research program includes procedures for computing aeroelastic loads, static and dynamic aeroelasticity, analysis and synthesis of active controls, and optimization techniques. Development of the methods is concerned with the most effective ways of integrating and sequencing the procedures in order to generate structural sizing and the associated active control system, which is optimal with respect to a given merit function constrained by strength and aeroelasticity requirements.

Sobieszczanski-Sobieski, J.↗
NASA NTRS2010

Ongoing Study of Supersonic Retro-Propulsion Using Structured Overset Grids and OVERFLOW

The interest in supersonic retro-propulsion (SRP) as a means of deceleration during planetary entry increases with the desire to land high mass vehicles on Mars. Since it is difficult to obtain flight data or properly simulate this type of flow field in a wind tunnel, the use of computational fluid dynamics (CFD) becomes increasingly important, as does the need to verify the current CFD methods. This presentation will show results from structured overset grids and OVERFLOW, a Reynolds Averaged Navier-Stokes solver, obtained during the continuing CFD verification process. Flow structure, surface pressure, forces, and moments are compared to historic and modern wind tunnel data as well as to other Navier-Stokes solvers, DPLR and FUN3D. Cases include single and multiple nozzle cases from the Jarvinen and Adams experiment,i the Daso et al experiment, and a recent test in the NASA Langley Unitary Wind Tunnel (scheduled for June 2010).

Schauerhamer, Daniel Guy↗
NASA NTRS1999

Detailed Multidimensional Simulations of the Structure and Dynamics of Flames

Numerical simulations in which the various physical and chemical processes can be independently controlled can significantly advance our understanding of the structure, stability, dynamics and extinction of flames. Therefore, our approach has been to use detailed time-dependent, multidimensional, multispecies numerical models to perform carefully designed computational experiments of flames on Earth and in microgravity environments. Some of these computational experiments are complementary to physical experiments performed under the Microgravity Program while others provide a fundamental understanding that cannot be obtained from physical experiments alone. In this report, we provide a brief summary of our recent research highlighting the contributions since the previous microgravity combustion workshop. There are a number of mechanisms that can cause flame instabilities and result in the formation of dynamic multidimensional structures. In the past, we have used numerical simulations to show that it is the thermo-diffusive instability rather than an instability due to preferential diffusion that is the dominant mechanism for the formation of cellular flames in lean hydrogen-air mixtures. Other studies have explored the role of gravity on flame dynamics and extinguishment, multi-step kinetics and radiative losses on flame instabilities in rich hydrogen-air flames, and heat losses on burner-stabilized flames in microgravity. The recent emphasis of our work has been on exploring flame-vortex interactions and further investigating the structure and dynamics of lean hydrogen-air flames in microgravity. These topics are briefly discussed after a brief discussion of our computational approach for solving these problems.

Patnaik, G.↗
DOE OSTI2023

Analytical nonadiabatic coupling and state-specific energy gradient for the crystal field Hamiltonian describing lanthanide single-ion magnets

Paramagnetic molecules with a metal ion as an electron spin center are promising building blocks for molecular qubits and high-density memory arrays. However, fast spin relaxation and decoherence in these molecules lead to a rapid loss of magnetization and quantum information. Nonadiabatic coupling (NAC), closely related to spin-vibrational coupling, is the main source of spin relaxation and decoherence in paramagnetic molecules at higher temperatures. Predicting these couplings using numerical differentiation requires a large number of computationally intensive ab initio or crystal field electronic structure calculations. To reduce computational cost and improve accuracy, we derive and implement analytical NAC and state-specific energy gradient for the ab initio parametrized crystal field Hamiltonian describing single-ion molecular magnets. Our implementation requires only a single crystal field calculation. In addition, the accurate NACs and state-specific energy gradients can be used to model spin relaxation using sophisticated nonadiabatic molecular dynamics, which avoids the harmonic approximation for molecular vibrations. To test our implementation, we calculate the NAC values for three lanthanide complexes. Finally, the predicted values support the relaxation mechanisms reported in previous studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Development of an integrated aeroservoelastic analysis program and correlation with test data

The details and results are presented of the general-purpose finite element STructural Analysis RoutineS (STARS) to perform a complete linear aeroelastic and aeroservoelastic analysis. The earlier version of the STARS computer program enabled effective finite element modeling as well as static, vibration, buckling, and dynamic response of damped and undamped systems, including those with pre-stressed and spinning structures. Additions to the STARS program include aeroelastic modeling for flutter and divergence solutions, and hybrid control system augmentation for aeroservoelastic analysis. Numerical results of the X-29A aircraft pertaining to vibration, flutter-divergence, and open- and closed-loop aeroservoelastic controls analysis are compared to ground vibration, wind-tunnel, and flight-test results. The open- and closed-loop aeroservoelastic control analyses are based on a hybrid formulation representing the interaction of structural, aerodynamic, and flight-control dynamics.

Gupta, K. K.↗
NASA NTRS1993

Dynamical instability as the cause of the massive outbursts in Eta Carinae and other luminous blue variables

A new type of stellar envelope structure has been computationally discovered at very high stellar masses. The outer part of the envelope resembles a nearly detached, diffusely filled shell overlying an ultrahot surface of small radius. This structural anomaly is caused by a large iron bump occurring in the new opacities of Iglesias et al. (1992). The new stellar models with normal metallicity encounter a strong ionization-induced dynamical instability in the outer envelope as they rapidly transit the H-R diagram after the end of central hydrogen burning. Preliminary evolutionary and hydrodynamical calculations successfully mimic the most basic observed properties of Eta Carinae and other very luminous blue variables. The Humphreys-Davidson sloped line in the H-R diagram, however, seems to be unrelated to these variables, and is instead the observed terminus of the main-sequence phase of evolution if convective core overshooting is insignificant.

Stothers, Richard B.↗
DOE OSTI2025

Hydropower Biological Evaluation Toolset (HBET) Version 3.0: User Guide

The Hydropower Biological Evaluation Tools (HBET) software package, developed by Pacific Northwest National Laboratory (PNNL), is designed to assemble, organize, and process data collected by Sensor Fish and live fish. HBET enable users to characterize the hydraulic conditions of hydropower structures and estimate fish injury and mortality rates from various stressors. Future updates of the software may support other technologies, such as bead tracking in physical models and computational fluid dynamics. The HBET program can be customized to analyze different hydraulic applications, including turbines, spillways, weirs, pumped storage, and other user-defined functions, and therefore, help researchers, turbine designers, hydropower operators, and regulators better evaluate hydropower structures regarding their environmental sustainability and cost-effectiveness. Added content to the user guide about the new feature for predicting absolute injury rates.

13 HYDRO ENERGY↗
DOE OSTI2021

Nonlinear Interface Reduction for Time-Domain Analysis of Hurty/Craig-Bampton Superelements with Frictional Contact

Virtual prototyping in engineering design relies today on modern numerical models of contacting structures with accurate resolution of interface mechanics, which strongly affect the system-level stiffness and energy dissipation due to frictional losses. High-fidelity modeling within the localized interfaces is required to resolve local quantities of interest that may drive design decisions. The high-resolution finite element meshes necessary to resolve inter-component stresses tend to be computationally expensive, particularly when the analyst is interested in response time histories. The Hurty/Craig-Bampton (HCB) transformation is a widely used method in structural dynamics for reducing the interior portion of a finite element model while having the ability to retain all nonlinear contact degrees of freedom (DOF) in physical coordinates. These models may still require many DOF to adequately resolve the kinematics of the interface, leading to inadequate reduction and computational savings. This study proposes a novel interface reduction method to overcome these challenges by means of system-level characteristic constraint (SCC) modes and properly orthogonal interface modal derivatives (POIMDs) for transient dynamic analyses. Both SCC modes and POIMDs are computed using the reduced HCB mass and stiffness matrices, which can be directly computed from many commercial finite element analysis software. Comparison of time history responses to an impulse-type load in a mechanical beam assembly indicate that the interface-reduced model correlates well with the HCB truth model. Localized features like slip and contact area are well-represented in the time domain when the beam assembly is loaded with a broadband excitation. The proposed method also yields reduced-order models with greater critical timestep lengths for explicit integration schemes.

42 ENGINEERING↗
DOE OSTI2025

Pseudoatom molecular dynamics plasma microfields

Spectral lines are powerful diagnostic tools for both laboratory and astrophysical plasmas, as their shape is sensitive to the plasma environment. The low-frequency component of the electric microfield is an important input for semi-analytic line broadening codes. Here, in this paper, we detail a new method of calculating plasma microfields using configuration-resolved pseudoatom molecular dynamics. This approach accounts for both quantum atomic structure and N-body effects, similar to density functional theory molecular dynamics, but with less computational cost. We present pseudoatom microfields at plasma conditions relevant for recent high energy density laboratory astrophysics experiments conducted at the Sandia Z-Machine, National Ignition Facility, and Linac Coherent Light Source. Compared to established microfield codes we find moderate deviations at solid density conditions and strong agreement at lower plasma densities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Evaluating the Chemical Reactivity of DFT-Simulated Liquid Water with Hydrated Electrons via the Dual Descriptor

Modeling the various properties of liquid water, particularly its reactivity, has been a longstanding challenge for simulation methods. Recently, ab initio simulations based on density functional theory (DFT) have come to the fore as tenable methods for calculating the properties and reactivity of water, with varying degrees of success for different exchange-correlation functionals. In particular, hybrid-GGA and meta-GGA functionals have been shown to reproduce many of the structural, dynamical, and energetic properties of water to a high degree of accuracy relative to their computational cost. Here, we show that the dual descriptor (DD) measure of nucleophilicity and electrophilicity, which is sometimes used to elucidate organic chemistry reaction mechanisms, can also be used to characterize the reactivity of DFTsimulated liquid water. The DD is especially apt for understanding the reactivity of excess electrons with water as its calculation explicitly involves adding and removing an excess electron from a reference system. We use the DD to explore the reactivity of water simulated using three different DFT functionals: the LDA functional (LDA), a hybrid-GGA functional (PBE0), and a hybrid meta- GGA functional (SCAN0). Using the DD, we show that the SCAN0 functional with the standard 25% Hartree–Fock exchange produces simulated liquid water with many regions that are far more reactive than either PBE0 or LDA. To understand the implications of these highly reactive regions, we then add a strong nucleophile in the form of an excess electron and find that although PBE0 and LDA predict stable hydrated electrons, the excess electron reacts nearly instantaneously with SCAN0 water via proton abstraction to form a hydrogen atom and hydroxide ion. We show that the DD provides the ability to not only predict whether or not liquid water will react with a hydrated electron but also which particular waters will be involved solely from analyzing pure water configurations generated with each functional. We rationalize this result in terms of the known trap-seeking behavior of injected hydrated electrons, which are able to find the most electronegative region in bulk water. These results highlight the utility of the dual descriptor as a fast and interpretable method for investigating condensed-phase reactivity with excess electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗