Results for “computational structural dynamics” — Page 40

NASA NTRS1996

A Structured Grid Based Solution-Adaptive Technique for Complex Separated Flows

The objective of this work was to enhance the predictive capability of widely used computational fluid dynamic (CFD) codes through the use of solution adaptive gridding. Most problems of engineering interest involve multi-block grids and widely disparate length scales. Hence, it is desirable that the adaptive grid feature detection algorithm be developed to recognize flow structures of different type as well as differing intensity, and adequately address scaling and normalization across blocks. In order to study the accuracy and efficiency improvements due to the grid adaptation, it is necessary to quantify grid size and distribution requirements as well as computational times of non-adapted solutions. Flow fields about launch vehicles of practical interest often involve supersonic freestream conditions at angle of attack exhibiting large scale separate vortical flow, vortex-vortex and vortex-surface interactions, separated shear layers and multiple shocks of different intensity. In this work, a weight function and an associated mesh redistribution procedure is presented which detects and resolves these features without user intervention. Particular emphasis has been placed upon accurate resolution of expansion regions and boundary layers. Flow past a wedge at Mach=2.0 is used to illustrate the enhanced detection capabilities of this newly developed weight function.

Thornburg, Hugh↗

DOE OSTI2025

Dynamics of McMillan mappings I. McMillan multipoles

In this article, we consider two dynamical systems: the McMillan sextupole and octupole integrable mappings, originally proposed by Edwin McMillan. Both represent the simplest symmetric McMillan maps, characterized by a single intrinsic parameter. While these systems find numerous applications across various domains of mathematics and physics, some of their dynamical properties remain unexplored. We aim to bridge this gap by providing a comprehensive description of all stable trajectories, including the parametrization of invariant curves, Poincaré rotation numbers, and canonical action–angle variables. In the second part, we establish connections between these maps and general chaotic maps in standard form. Our investigation reveals that the McMillan sextupole and octupole serve as first-order approximations of the dynamics around the fixed point, akin to the linear map and quadratic invariant (known as the Courant–Snyder invariant in accelerator physics), which represents zeroth-order approximations (referred to as linearization). Furthermore, we propose a novel formalism for nonlinear Twiss parameters, which accounts for the dependence of rotation number on amplitude. This stands in contrast to conventional betatron phase advance used in accelerator physics, which remains independent of amplitude. Notably, in the context of accelerator physics, this new formalism demonstrates its capability in predicting dynamical aperture around low-order resonances for flat beams, a critical aspect in beam injection/extraction scenarios.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves

Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid interfaces. Their characteristics depend on the elastic properties of the solid. Combining transmission electron microscopy (TEM) experiments with molecular dynamics (MD) simulations, we probe atomic environments around intrinsic defects that generate SAWs in vertically stacked two-dimensional (2D) bilayers of MoS 2 . Our joint experimental-simulation study provides insights into SAW-induced structural and dynamical changes and thermomechanical responses of MoS 2 bilayers. Using MD simulations, we compute mechanical properties from the SAW velocity and thermal conductivity from thermal diffusion of SAWs. The results for Young’s modulus and thermal conductivity of an MoS 2 monolayer are in good agreement with experiments. The presence of defects, such as nanopores which generate SAWs, reduces the thermal conductivity of 2D-MoS 2 by an order of magnitude. We also observe dramatic changes in moiré patterns, phonon focusing, and cuspidal structures on 2D-MoS 2 layers.

36 MATERIALS SCIENCE↗

DOE OSTI2021

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages

We report Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source computational package (and a library) combining DMFT with various DFT codes interfaced through the Wannier90 package. The correlated subspace is expanded as a linear combination of Wannier functions introduced in the DMFT approach as local orbitals. In particular, we provide a library mode for computing the DMFT density matrix. This library can be linked and then internally called from any DFT package, assuming that a set of localized orbitals can be generated in the correlated subspace. The existence of this library allows developers of other DFT codes to interface with our package and achieve the charge-self-consistency within DFT+DMFT loops. To test and check our implementation, we computed the density of states and the band structure of well-known solid-state correlated materials, namely LaNiO, SrVO, and NiO. The obtained results are compared to those obtained from other DFT+DMFT implementations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Data-driven analysis of neutron diffraction line profiles: application to plastically deformed Ta

Abstract Non-destructive evaluation of plastically deformed metals, particularly diffraction line profile analysis (DLPA), is valuable both to estimate dislocation densities and arrangements and to validate microstructure-aware constitutive models. To date, the interpretation of whole line diffraction profiles relies on the use of semi-analytical models such as the extended convolutional multiple whole profile (eCMWP) method. This study introduces and validates two data-driven DLPA models to extract dislocation densities from experimentally gathered whole line diffraction profiles. Using two distinct virtual diffraction models accounting for both strain and instrument induced broadening, a database of virtual diffraction whole line profiles of Ta single crystals is generated using discrete dislocation dynamics. The databases are mined to create Gaussian process regression-based surrogate models, allowing dislocation densities to be extracted from experimental profiles. The method is validated against 11 experimentally gathered whole line diffraction profiles from plastically deformed Ta polycrystals. The newly proposed model predicts dislocation densities consistent with estimates from eCMWP. Advantageously, this data driven LPA model can distinguish broadening originating from the instrument and from the dislocation content even at low dislocation densities. Finally, the data-driven model is used to explore the effect of heterogeneous dislocation densities in microstructures containing grains, which may lead to more accurate data-driven predictions of dislocation density in plastically deformed polycrystals.

36 MATERIALS SCIENCE↗

DOE OSTI2024

PigmentHunter: A point-and-click application for automated chlorophyll-protein simulations

Chlorophyll proteins (CPs) are the workhorses of biological photosynthesis, working together to absorb solar energy, transfer it to chemically active reaction centers, and control the charge-separation process that drives its storage as chemical energy. Yet predicting CP optical and electronic properties remains a serious challenge, driven by the computational difficulty of treating large, electronically coupled molecular pigments embedded in a dynamically structured protein environment. To address this challenge, we introduce here an analysis tool called PigmentHunter, which automates the process of preparing CP structures for molecular dynamics (MD), running short MD simulations on the nanoHUB.org science gateway, and then using electrostatic and steric analysis routines to predict optical absorption, fluorescence, and circular dichroism spectra within a Frenkel exciton model. Inter-pigment couplings are evaluated using point-dipole or transition-charge coupling models, while site energies can be estimated using both electrostatic and ring-deformation approaches. The package is built in a Jupyter Notebook environment, with a point-and-click interface that can be used either to manually prepare individual structures or to batch-process many structures at once. Here, we illustrate PigmentHunter’s capabilities with example simulations on spectral line shapes in the light harvesting 2 complex, site energies in the Fenna–Matthews–Olson protein, and ring deformation in photosystems I and II.

14 SOLAR ENERGY↗

DOE OSTI2025

Efficient calculation of self magnetic field, self-force, and self-inductance for electromagnetic coils with rectangular cross-section

Abstract For designing high-field electromagnets, the Lorentz force on coils needs to be computed in order to design suitable support structures, and the inductance should be computed to evaluate the stored energy and dynamics. Also, the magnetic field and its variation inside the conductor is of interest for computing stress and strain, and due to superconducting quench limits. For these force, inductance, energy, and internal field calculations, the coils cannot be naively approximated as infinitesimally thin filaments due to divergences when the source and evaluation points coincide, so more computationally demanding calculations are usually required, resolving the finite cross-section of the conductors. Here, we present a new alternative method that enables the internal magnetic field vector, self-force, and self-inductance to be computed rapidly and accurately within a 1D filament model. The method is applicable to coils for which the curve center-line can have general noncircular shape, as long as the conductor width is small compared to the radius of curvature. This paper extends a previous calculation for circular-cross-section conductors (Hurwitz et al 2024 IEEE Trans. Magn. ) to consider the case of rectangular cross-section. The reduced model is derived by rigorous analysis of the singularity, regularizing the filament integrals such that they match the true high-dimensional integrals at high coil aspect ratio. The new filament model exactly recovers analytic results for a circular coil, and is shown to accurately reproduce full finite-cross-section calculations for a non-planar coil of a stellarator magnetic fusion device. Due to the efficiency of the model here, it is well suited for use inside design optimization.

Landreman, Matt (ORCID:000000027233577X)↗

DOE OSTI2025

Preliminary modeling of triply periodic minimal surface (TPMS) structures using RELAP5-3D

With the United States Department of Energy (DOE)’s goal of quadrupling the nation’s nuclear energy supply by 2050, and with the Advanced Fuels Campaign pushing for new types of advanced reactor fuels and geometries, the need has arisen for new nuclear fuel designs. One such design is to swap out current nuclear fuel geometries in exchange for another type of geometry, called a Triply Periodic Minimal Surface (TPMS). TPMSs are self-supporting, infinitely repeating lattices—attributes that lend themselves well to additive manufacturing. These surfaces also possess enhanced heat transfer properties thanks to their internal area changes and large surface-area-to-volume ratios. Their drawback, however, is an increased pressure drop. Given the small amount of correlations and data (Reynolds numbers in the 2,000–8,000 range), and the minimal amount of experience so far obtained by modeling TPMS structures using 1D systems codes such as the Reactor Excursion and Leak Analysis Program (RELAP5-3D), further research into this topic was needed. Using data from the University of Wisconsin - Madison (UW), curve fits were created for both a Heat Transfer Coefficient (HTC) correlation and a Darcy friction factor empirical coefficient correlation. The curves’ coefficients and multipliers were then output and utilized in RELAP5-3D models of two upcoming experiments—Flow Loop for INFLUX Pressure drop (FLIP) and Microreactor Agile Non-nuclear Experimental Test (MAGNET)—aimed at increasing the available data for Reynolds numbers to the 16,000–36,000 range for TPMS structures. The models were run under the conditions utilized by a Computational Fluid Dynamics (CFD) analysis performed by another group at Idaho National Laboratory. Only CFD pressure drop values were obtained from the FLIP test, and those values showed that the RELAP5-3D models had a lower rate of pressure increase in comparison to the CFD values. In addition, there seemed to be a vertical shift upward in the pressure drop for both models whenever the TPMS porosity decreased, and the RELAP5-3D models showed a higher vertical shift in comparison to the CFD values. The MAGNET results did not correspond to any CFD or experimental results against which they could be compared, so they were instead compared against the proposed CFD input conditions. These values were then compared with each other to make sure the model seemed to be performing as expected, paving the way for future tests that can be run for the purpose of further analyses and comparisons. The pressure drop increased with temperature and mass flow rate independently. The temperature change would decrease with increasing mass flow rate and temperature, which was just as we expected based on the fact that the lower viscosity and decreased density would result in higher friction and churning losses. The last metric that was assessed was the enthalpy flow change, which increased with increasing mass flow rate and decreasing temperature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1983

SPAR improved structure/fluid dynamic analysis capability

The capability of analyzing a coupled dynamic system of flowing fluid and elastic structure was added to the SPAR computer code. A method, developed and adopted for use in SPAR utilizes the existing assumed stress hybrid plan element in SPAR. An operational mode was incorporated in SPAR which provides the capability for analyzing the flaw of a two dimensional, incompressible, viscous fluid within rigid boundaries. Equations were developed to provide for the eventual analysis of the interaction of such fluids with an elastic solid.

Oden, J. T.↗

NASA NTRS1984

Static and dynamic structural-sensitivity derivative calculations in the finite-element-based Engineering Analysis Language (EAL) system

The implementation of static and dynamic structural-sensitivity derivative calculations in a general purpose, finite-element computer program denoted the Engineering Analysis Language (EAL) System is described. Derivatives are calculated with respect to structural parameters, specifically, member sectional properties including thicknesses, cross-sectional areas, and moments of inertia. Derivatives are obtained for displacements, stresses, vibration frequencies and mode shapes, and buckling loads and mode shapes. Three methods for calculating derivatives are implemented (analytical, semianalytical, and finite differences), and comparisons of computer time and accuracy are made. Results are presented for four examples: a swept wing, a box beam, a stiffened cylinder with a cutout, and a space radiometer-antenna truss.

Camarda, C. J.↗

NASA NTRS1990

Experimental validation of Order (n) DISCOS

An order (n) algorithm is developed for use in the industry-standard DISCOS (Dynamics Interaction Simulation of Controls and Structures) program for flexible multibody system dynamics simulation. This version should be more computationally efficient than conventional DISCOS for problems where a large number of bodies are involved. Program-dependent changes to DISCOS are described for reducing the number of bodies required to model gear reduction and nonlinear stiffness as internal effects. The gear reduction modification can be extended to general applications, such as gear box, rack and pinion, lever joint, and screw rotation models. Upgrading DISCOS for future use include the addition of robotics capabilities such as event-driven topology changes, surface sliding, pick-and-place, and multiarm hand-off.

Chun, Hon M.↗

NASA NTRS2012

Improved Aerodynamic Analysis for Hybrid Wing Body Conceptual Design Optimization

This paper provides an overview of ongoing efforts to develop, evaluate, and validate different tools for improved aerodynamic modeling and systems analysis of Hybrid Wing Body (HWB) aircraft configurations. Results are being presented for the evaluation of different aerodynamic tools including panel methods, enhanced panel methods with viscous drag prediction, and computational fluid dynamics. Emphasis is placed on proper prediction of aerodynamic loads for structural sizing as well as viscous drag prediction to develop drag polars for HWB conceptual design optimization. Data from transonic wind tunnel tests at the Arnold Engineering Development Center s 16-Foot Transonic Tunnel was used as a reference data set in order to evaluate the accuracy of the aerodynamic tools. Triangularized surface data and Vehicle Sketch Pad (VSP) models of an X-48B 2% scale wind tunnel model were used to generate input and model files for the different analysis tools. In support of ongoing HWB scaling studies within the NASA Environmentally Responsible Aviation (ERA) program, an improved finite element based structural analysis and weight estimation tool for HWB center bodies is currently under development. Aerodynamic results from these analyses are used to provide additional aerodynamic validation data.

Gern, Frank H.↗

NASA NTRS2018

High-Fidelity Multidisciplinary Design Optimization Methodology with Application to Rotor Blades

A multidisciplinary design optimization procedure has been developed and applied to rotorcraft simulations involving tightly-coupled, high-fidelity computational fluid dynamics and comprehensive analysis. A discretely-consistent, adjoint-based sensitivity analysis available in the fluid dynamics solver provides sensitivities arising from unsteady turbulent flows on unstructured, dynamic, overset meshes, while a complex-variable approach is used to compute structural sensitivities with respect to aerodynamic loads. The multidisciplinary sensitivity analysis is conducted through integrating the sensitivity components from each discipline of the coupled system. Accuracy of the coupled system for high-fidelity rotorcraft analysis is verified; simulation results exhibit good agreement with established solutions. A constrained gradient-based design optimization for a HART-II rotorcraft configuration is demonstrated. The computational cost for individual components of the multidisciplinary sensitivity analysis is assessed and improved.

Wang, Li↗

NASA NTRS2019

High-Fidelity Multidisciplinary Sensitivity Analysis Framework for Multipoint Rotorcraft Optimization

A multidisciplinary, gradient-based sensitivity-analysis methodology is evaluated for optimization of rotorcraft configurations. The tightly coupled discipline models include physics-based fluid dynamics and rotorcraft comprehensive analysis. A discretely-consistent adjoint method accounts for sensitivities of the unsteady flow and unstructured, dynamic, over set grids, while sensitivities of structural responses to aerodynamic loads are computed using a complex-variable method. The methodology is applied to optimize the shape of UH-60A Blackhawk helicopter blades for hover and forward flight conditions. The objective of the multipoint design is to simultaneously increase the rotorcraft figure of merit in a hover flight and reduce the rotor power in a forward flight. Trimmed loose-coupling solutions for the baseline configuration are used to initiate the tight-coupling multidisciplinary analysis. Target thrust and rolling and pitching moments are enforced as optimization constraints. The optimized configuration improves the optimization metrics at both design points. The improved performance and all constraints are maintained over many revolutions beyond the optimization interval, satisfying the required flight conditions. Computational cost of the optimization cycle is assessed in a high-performance computing environment and found affordable for design of rotorcraft in general level-flight conditions.

Wang, Li↗

NASA NTRS2023

Anisotropic Mach Cone Aligned Mesh Adaptation for Low Boom Simulations

An automated off-body Mach cone aligned structured curvilinear grid generation procedure is presented for near-field computational fluid dynamics simulations. This procedure combines output-based indicators and mesh redistribution to perform anisotropic mesh adaptation while maintaining Mach cone alignment. Automation is achieved through a novel direction-based adaptation indicator formulation. The adaptation procedure is demonstrated on the JAXA Wing Body geometry and X-59 C608 demonstrator model from the Second and Third AIAA Sonic Boom Prediction Workshops, respectively. It is demonstrated that anisotropic mesh adaptation may result in a greater than fifty percent reduction in resource usage required to achieve the same level of accuracy as uniform and user constructed Mach cone aligned grids for near-field pressure signatures, ground-level overpressure signatures, and loudness metrics.

CST↗

NASA NTRS2023

Anisotropic Mach Cone Aligned Mesh Adaptation for Low Boom Simulations

An automated off-body Mach cone aligned structured curvilinear grid generation procedure is presented for near-field computational fluid dynamics simulations. This procedure combines output-based indicators and mesh redistribution to perform anisotropic mesh adaptation while maintaining Mach cone alignment. Automation is achieved through a novel direction-based adaptation indicator formulation. The adaptation procedure is demonstrated on the JAXA Wing Body geometry and X-59 C608 demonstrator model from the Second and Third AIAA Sonic Boom Prediction Workshops, respectively. It is demonstrated that anisotropic mesh adaptation may result in a greater than fifty percent reduction in resource usage required to achieve the same level of accuracy as uniform and user constructed Mach cone aligned grids for near-field pressure signatures, ground-level overpressure signatures, and loudness metrics.

CST↗

DOE OSTI2023

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides (Final Report)

The overarching goal of this research program, as originally delineated in the proposal “Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides” was to develop a predictive, chemistry-driven understanding of the impact of the phonon behavior on thermal properties of bulk layered materials. At finite temperatures, atomic vibrations (phonons) strongly impact the thermodynamics, thermal and electrical transport, and phase-switching properties of functional materials. In particular, soft phonon modes and strongly anharmonic potentials can have spectacular consequences, including structural phase transitions (for example in ferroelectrics and phase-change memory materials), metal-insulator transitions, and extreme thermal resistance preventing heat propagation. Bulk materials with highly-anisotropic bonding may provide unique strategies to induce soft-phonon modes and lattice instabilities. Recently, increasingly detailed investigations of the lattice dynamics in layered materials have been made possible by the advent of first-principles phonon calculations and advanced characterization techniques based on neutron and X-ray scattering. However, due to the lack of studies in which composition and bonding character are systematically varied, there are still fundamental questions regarding the impacts of anisotropic bonding and anharmonicity on lattice stability and thermal transport. One of the major goals of this research program is therefore to address this gap by coherently tuning bonding anisotropy and anharmonicity across families of related compounds. Such approaches have revealed new strategies for exploiting structural anisotropy in quasi-1D and 2D bulk materials to obtain tailored functional properties. This project systematically explored the lattice dynamics, phase stability, and transport properties in bulk layered materials by using both composition and applied pressure to tune the degree of bonding anisotropy and anharmonicity. To accomplish this work, we combined i) single-crystal growth of key material systems with tunable anisotropy, ii) in-situ high-temperature/high-pressure characterization of structure and phonons to probe bonding anisotropy and anharmonicity, including state-of-the-art inelastic X-ray scattering (IXS) and inelastic neutron scattering (INS), and iii) first-principles simulations leveraging large-scale computing to identify the fundamental origins of the observed effects, by relating atomic structure and dynamics to electronic orbital interactions. Finally, we modeled and verified the impact of the phonon behavior on thermal transport to identify new strategies for a-priori design of thermal conductivity. Our integrated collaborative approach helped to systematically unravel the effects of anisotropy and bonding anharmonicity on phonon transport, thermodynamics, and thermal properties of complex anisotropic materials.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2022

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides. Final Report

The overarching goal of this research program, as originally delineated in the proposal “Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides” was to develop a predictive, chemistry-driven understanding of the impact of the phonon behavior on thermal properties of bulk layered materials. At finite temperatures, atomic vibrations (phonons) strongly impact the thermodynamics, thermal and electrical transport, and phase-switching properties of functional materials. In particular, soft phonon modes and strongly anharmonic potentials can have spectacular consequences, including structural phase transitions (for example in ferroelectrics and phase-change memory materials), metal-insulator transitions, and extreme thermal resistance preventing heat propagation. Bulk materials with highly-anisotropic bonding may provide unique strategies to induce soft-phonon modes and lattice instabilities. Recently, increasingly detailed investigations of the lattice dynamics in layered materials have been made possible by the advent of first-principles phonon calculations and advanced characterization techniques based on neutron and X-ray scattering. However, due to the lack of studies in which composition and bonding character are systematically varied, there are still fundamental questions regarding the impacts of anisotropic bonding and anharmonicity on lattice stability and thermal transport. One of the major goals of this research program is therefore to address this gap by coherently tuning bonding anisotropy and anharmonicity across families of related compounds. Such approaches have revealed new strategies for exploiting structural anisotropy in quasi-1D and 2D bulk materials to obtain tailored functional properties. This project systematically explored the lattice dynamics, phase stability, and transport properties in bulk layered materials by using both composition and applied pressure to tune the degree of bonding anisotropy and anharmonicity. To accomplish this work, we combined i) single-crystal growth of key material systems with tunable anisotropy, ii) in-situ high-temperature/high-pressure characterization of structure and phonons to probe bonding anisotropy and anharmonicity, including state-of-the-art inelastic X-ray scattering (IXS) and inelastic neutron scattering (INS), and iii) first-principles simulations leveraging large-scale computing to identify the fundamental origins of the observed effects, by relating atomic structure and dynamics to electronic orbital interactions. Finally, we modeled and verified the impact of the phonon behavior on thermal transport to identify new strategies for a-priori design of thermal conductivity. Our integrated collaborative approach helped to systematically unravel the effects of anisotropy and bonding anharmonicity on phonon transport, thermodynamics, and thermal properties of complex anisotropic materials.

36 MATERIALS SCIENCE↗