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NASA NTRS2023

Evaluation of Voronoi Meshes for Large Eddy Simulations of High Lift Aerodynamics

Numerical sensitivity to 3 different Voronoi seeding methods is investigated for Large Eddy Simulations (LES). A second order accurate, non-dissipative finite volume discretization is used to systematically investigate the effects of different polyhedral Voronoi mesh types using a sequence of three canonical problems with increasing complexity. First, inviscid isentropic vortex propagation is studied to demonstrate the substantial reduction of errors for rhombic dodecahedron and truncated octahedral cell types over Cartesian hexagonal cells of identical spacing. Furthermore, the reduction of errors induced at cell-size transitions (grid-coarsening interfaces) due to Lloyd smoothing iterations is quantified. It is shown that by utilizing an appropriate viscous flux discretization, a constant coefficient subgrid scale model is sufficient for non-linear stability at the 2:1 cell-size transitions on polyhedral grids, although some further error reduction does occur when smoothing is utilized. Next, forced homogeneous isotropic turbulence at an asymptotically large Reynolds number is studied to demonstrate the non-dissipative character of the inviscid flux discretization, and the non-linear robustness and accuracy offered by the viscous flux discretization using a subgrid scale model for all three Voronoi grid types. Finally,Wall-Modeled Large Eddy Simulations (WMLES) are performed to study the high-lift aerodynamics on the McDonnell Douglas 30P30N multi-element airfoil at two distinct grid levels and for two distinct Voronoi cell types. The formulation is shown to predict the aerodynamic loading with high accuracy at all angles of attack when sufficient resolution is reached, and the hexagonal prism grid topology, while computationally more expensive, has higher effective resolution compared to the Cartesian grid topology with the same spacing.

TTT↗

NASA NTRS2023

Evaluation of Voronoi Meshes for Large Eddy Simulations of High Lift Aerodynamics

Numerical sensitivity to 3 different Voronoi seeding methods is investigated for Large Eddy Simulations (LES). A second order accurate, non-dissipative finite volume discretization is used to systematically investigate the effects of different polyhedral Voronoi mesh types using a sequence of three canonical problems with increasing complexity. First, inviscid isentropic vortex propagation is studied to demonstrate the substantial reduction of errors for rhombic dodecahedron and truncated octahedral cell types over Cartesian hexagonal cells of identical spacing. Furthermore, the reduction of errors induced at cell-size transitions (grid-coarsening interfaces) due to Lloyd smoothing iterations is quantified. It is shown that by utilizing an appropriate viscous flux discretization, a constant coefficient subgrid scale model is sufficient for non-linear stability at the 2:1 cell-size transitions on polyhedral grids, although some further error reduction does occur when smoothing is utilized. Next, forced homogeneous isotropic turbulence at an asymptotically large Reynolds number is studied to demonstrate the non-dissipative character of the inviscid flux discretization, and the non-linear robustness and accuracy offered by the viscous flux discretization using a subgrid scale model for all three Voronoi grid types. Finally, Wall-Modeled Large Eddy Simulations (WMLES) are performed to study the high-lift aerodynamics on the McDonnell Douglas 30P30N multi-element airfoil at two distinct grid levels and for two distinct Voronoi cell types. The formulation is shown to predict the aerodynamic loading with high accuracy at all angles of attack when sufficient resolution is reached, and the hexagonal prism grid topology, while computationally more expensive, has higher effective resolution compared to the Cartesian grid topology with the same spacing.

TTT↗

NASA NTRS1987

Real-time model-based vision system for object acquisition and tracking

A machine vision system is described which is designed to acquire and track polyhedral objects moving and rotating in space by means of two or more cameras, programmable image-processing hardware, and a general-purpose computer for high-level functions. The image-processing hardware is capable of performing a large variety of operations on images and on image-like arrays of data. Acquisition utilizes image locations and velocities of the features extracted by the image-processing hardware to determine the three-dimensional position, orientation, velocity, and angular velocity of the object. Tracking correlates edges detected in the current image with edge locations predicted from an internal model of the object and its motion, continually updating velocity information to predict where edges should appear in future frames. With some 10 frames processed per second, real-time tracking is possible.

Wilcox, Brian↗

DOE OSTI2016

Simulating Fragmentation and Fluid-Induced Fracture in Disordered Media Using Random Finite-Element Meshes

Fracture and fragmentation are extremely nonlinear multiscale processes in which microscale damage mechanisms emerge at the macroscale as new fracture surfaces. Numerous numerical methods have been developed for simulating fracture initiation, propagation, and coalescence. In this paper, we present a computational approach for modeling pervasive fracture in quasi-brittle materials based on random close-packed Voronoi tessellations. Each Voronoi cell is formulated as a polyhedral finite element containing an arbitrary number of vertices and faces. Fracture surfaces are allowed to nucleate only at the intercell faces. Cohesive softening tractions are applied to new fracture surfaces in order to model the energy dissipated during fracture growth. The randomly seeded Voronoi cells provide a regularized discrete random network for representing fracture surfaces. The potential crack paths within the random network are viewed as instances of realizable crack paths within the continuum material. Mesh convergence of fracture simulations is viewed in a weak, or distributional, sense. The explicit facet representation of fractures within this approach is advantageous for modeling contact on new fracture surfaces and fluid flow within the evolving fracture network. Finally, applications of interest include fracture and fragmentation in quasi-brittle materials and geomechanical applications such as hydraulic fracturing, engineered geothermal systems, compressed-air energy storage, and carbon sequestration.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

An analytical description for the elastic compression of metallic polyhedral nanoparticles

Metallic nanoparticles are usually polyhedrons instead of perfect spheres, which presents a challenge to characterize their elastic response. In the present paper, the elastic compression of truncated octahedral nanoparticles is investigated through finite element calculations and atomic simulations. An analytical expression of load is obtained for octahedral particles, which is linearly proportional to indent depth, instead of the 3/2 power law relation predicted by Hertzian model for elastic sphere. Comparisons with molecular dynamics simulations demonstrate that the obtained relation can predict the elastic response of polyhedral nanoparticles. This study is helpful to measure the elastic properties of polyhedral nanoparticles, and characterize their elastic response.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2017

Report on UQ Assessments to support SESAME wire-wrapped bundle experiment

This work assesses the influence of assumptions made when generating a mesh of a wire-wrapped geometry. The contact region between a wire and its adjacent pin is commonly modeled by either embedding the wire to the adjacent pin or trimming the wire so that a gap separates the wire from its adjacent pin. These models are referred to as close-gap and open-gap approaches herein and are applied to two geometries. The first geometry consists of a single pin wire-wrapped subchannel. A polyhedral mesh and a hexahedral mesh are generated. The second and third geometry are a 7-pin and a 19-pinwire-wrapped bundles meshed with polyhedral elements only. Pressure drops are obtained with the STAR-CCM+computational fluid dynamic package. Sensitivity analyses of the mesh density, the mesh type, and the turbulent models are performed. Numerical results show that the best match to the experimental data and to the Cheng-Todreas correlation is obtained with the combination of a hexahedral mesh, the shear stress transport (SST) turbulent model, and the open-gap approach. In the case of the 7-pin geometry, the best results are obtained with the open-gap approach and the SST turbulent model. The 19-pin geometry yields contradictory results to the 7-pin geometry results, and thus will require further investigations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Analytical Modeling of Cache Behavior for Affine Programs

Modern optimizing compiler design integrates program transformation strategies aimed at reducing data movement to/from main memory by exploiting the data cache hierarchy. But in reality, the effect of these transformations on the actual cache miss count is ignored in compilers due to the lack of precise compile-time models of misses for hierarchical caches. The current state of practice for cache miss analysis is based on accurate simulation. However, simulation requires time proportional to the dataset/problem size as well as the number of distinct cache configurations of interest to be evaluated. This paper takes a fundamentally different approach, made possible by focusing on polyhedral programs with static control flow: instead of relying on costly simulation, this paper develops the first closed-form solution for exact modeling of misses in a set-associative cache hierarchy. It enabling simulation-less selection of program transformations at compile-time to optimize cache misses. A push-button tool implementing the approach is developed and used for extensive validation of the complete framework.

affine programs, cache modeling, set associativity↗

DOE OSTI2016

A multiscale restriction-smoothed basis method for high contrast porous media represented on unstructured grids

A wide variety of multiscale methods have been proposed in the literature to reduce runtime and provide better scaling for the solution of Poisson-type equations modeling flow in porous media. We present a new multiscale restricted-smoothed basis (MsRSB) method that is designed to be applicable to both rectilinear grids and unstructured grids. Like many other multiscale methods, MsRSB relies on a coarse partition of the underlying fine grid and a set of local prolongation operators (multiscale basis functions) that map unknowns associated with the fine grid cells to unknowns associated with blocks in the coarse partition. These mappings are constructed by restricted smoothing: Starting from a constant, a localized iterative scheme is applied directly to the fine-scale discretization to compute prolongation operators that are consistent with the local properties of the differential operators. The resulting method has three main advantages: First of all, both the coarse and the fine grid can have general polyhedral geometry and unstructured topology. This means that partitions and good prolongation operators can easily be constructed for complex models involving high media contrasts and unstructured cell connections introduced by faults, pinch-outs, erosion, local grid refinement, etc. In particular, the coarse partition can be adapted to geological or flow-field properties represented on cells or faces to improve accuracy. Secondly, the method is accurate and robust when compared to existing multiscale methods and does not need expensive recomputation of local basis functions to account for transient behavior: Dynamic mobility changes are incorporated by continuing to iterate a few extra steps on existing basis functions. This way, the cost of updating the prolongation operators becomes proportional to the amount of change in fluid mobility and one reduces the need for expensive, tolerance-based updates. Finally, since the MsRSB method is formulated on top of a cell-centered, conservative, finite-volume method, it is applicable to any flow model in which one can isolate a pressure equation. Herein, we only discuss single and two-phase incompressible models. Compressible flow, e.g., as modeled by the black-oil equations, is discussed in a separate paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model

A first-principles prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary system interacting through the Lennard-Jones (LJ) potential contains all experimental phases in which nanoparticles are effectively described as quasi hard spheres. We report a phase diagram consisting of 53 equilibrium phases, whose stability is quite insensitive to the microscopic details of the potentials, thus giving rise to some type of universality. Furthermore, we show that binary lattices may be understood as consisting of certain particle clusters, i.e., motifs, that provide a generalization of the four conventional Frank–Kasper polyhedral units. Our results show that metastable phases share the very same motifs as equilibrium phases. Finally, we discuss the connection with packing models, phase diagrams with repulsive potentials, and the prediction of likely experimental superlattices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1988

Model-based orientation-independent 3-D machine vision techniques

Orientation-dependent techniques for the identification of a three-dimensional object by a machine vision system are represented in parts. In the first part, the data consist of intensity images of polyhedral objects obtained by a single camera, while in the second part, the data consist of range images of curved objects obtained by a laser scanner. In both cases, the attributed graphic representation of the object surface is used to drive the respective algorithm. In this representation, a graph node represents a surface patch and a link represents the adjacency between two patches. The attributes assigned to nodes are moment invariants of the corresponding face for polyhedral objects. For range images, the Gaussian curvature is used as a segmentation criterion for providing symbolic shape attributes. Identification is achieved by an efficient graph-matching algorithm used to match the graph obtained from the data to a subgraph of one of the model graphs stored in the commputer memory.

De Figueiredo, R. J. P.↗

DOE OSTI2025

Improvements to MOOSE user workflow through polyhedral elements, automation, and concise physics syntax

The MOOSE framework is a foundational capability used by the NEAMS program to create over 15 different simulation tools for advanced nuclear reactors. Due to MOOSE's broad use, improvements to the framework in support of modeling and simulation goals are critical to the program. Such improvements can take many forms, including optimization, improved user experience, streamlined application programming interfaces (APIs), parallelism, and new capabilities. The work described in this report was conducted in direct support of NEAMS tools and includes: addition of support for polyhedral elements, incorporation of mesh smoothers for mesh repair, integration of the Physics and ActionComponents systems, expansion of the Convergence system, and exploration of automated input file generation. These five areas of development are fundamental capabilities that will be leveraged by many NEAMS applications.

97 - MATHEMATICS AND COMPUTING↗

NASA NTRS2018

Analysis of High-Speed Aerodynamics of a Swept Wing with Seamless Flaps

Computational fluid dynamics (CFD) analysis was conducted to evaluate the high-speed aerodynamics of a Gulfstream GIII airplane (Gulfstream Aerospace Corporation, Savannah, Georgia) swept wing modified with an experimental seamless, compliant flap called the Adaptive Compliant Trailing Edge (ACTE) flap for airworthiness. The high-speed aerodynamics of the modified ACTE wing were analyzed at a Mach number of 0.85 and an altitude of 40,000 ft. A polyhedral finite-volume unstructured Reynolds-averaged Navier-Stokes CFD code was used with a two-equation turbulence model. Wing aerodynamics sensitivities to lift coefficients, airplane engine operation, vortex generators (VGs), and ACTE flap deflections were examined. High-speed flow over the clean GIII wing without VGs was found to be complex with outboard shock and boundary-layer interactions causing flow separation over the upper wing surface upstream of the aileron, which could result in buffet and controllability problems at higher lift coefficient values. The VGs were found to improve the high-speed aerodynamics of the clean wing, as expected; however, ACTE flap deflections of as little as 1 to 2 deg were found to negate all of the aerodynamic benefits provided by the VGs at high speeds.

wings↗

NASA NTRS2018

Analysis of High-Speed Aerodynamics of a Swept Wing with Seamless Flaps

wing design↗

DOE OSTI2016

Bacterial microcompartments as metabolic modules for plant synthetic biology

Summary Bacterial microcompartments ( BMC s) are megadalton‐sized protein assemblies that enclose segments of metabolic pathways within cells. They increase the catalytic efficiency of the encapsulated enzymes while sequestering volatile or toxic intermediates from the bulk cytosol. The first BMC s discovered were the carboxysomes of cyanobacteria. Carboxysomes compartmentalize the enzyme ribulose‐1,5‐bisphosphate carboxylase/oxygenase (RuBis CO ) with carbonic anhydrase. They enhance the carboxylase activity of RuBis CO by increasing the local concentration of CO 2 in the vicinity of the enzyme's active site. As a metabolic module for carbon fixation, carboxysomes could be transferred to eukaryotic organisms (e.g. plants) to increase photosynthetic efficiency. Within the scope of synthetic biology, carboxysomes and other BMC s hold even greater potential when considered a source of building blocks for the development of nanoreactors or three‐dimensional scaffolds to increase the efficiency of either native or heterologously expressed enzymes. The carboxysome serves as an ideal model system for testing approaches to engineering BMC s because their expression in cyanobacteria provides a sensitive screen for form (appearance of polyhedral bodies) and function (ability to grow on air). We recount recent progress in the re‐engineering of the carboxysome shell and core to offer a conceptual framework for the development of BMC ‐based architectures for applications in plant synthetic biology.

Gonzalez‐Esquer, C. Raul↗

DOE OSTI2021

Effects of Al:Si and (Al+Na):Si Ratios on the Properties of the International Simple Glass, Part II: Structure

High-alumina containing high-level waste (HLW) will be vitrified at the Waste Treatment Plant at the Hanford Site. The resulting glasses, high in alumina, will have distinct composition-structure-property (C-S-P) relationships compared to previously studied HLW glasses. These C-S-P relationships determine the processability and product durability of glasses and therefore must be understood. The main purpose of this study is to understand the detailed structural changes caused by Al:Si and (Al+Na):Si substitutions in a simplified nuclear waste model glass (ISG, International Simple Glass) by combining experimental structural characterizations and molecular dynamics (MD) simulations. The structures of these two series of glasses were characterized by neutron total scattering and 27Al, 23Na, 29Si, and 11B solid-state nuclear magnetic resonance (NMR) spectroscopy. Additionally, MD simulations were used to generate atomistic structural models of the borosilicate glasses and simulation results were validated by the experimental structural data. Short-range (e.g., bond distance, coordination number, etc.) and medium-range (e.g., oxygen speciation, network connectivity, polyhedral linkages) structural features of the borosilicate glasses were systematically investigated as a function of the degree of substitution. The results show that bond distance and coordination number of the cation-oxygen pairs are relatively insensitive to Al:Si and (Al+Na):Si substitutions with the exception of the B-O pair. Additionally, the Al:Si substitution results in an increase of tri-bridging oxygen species, while (Al+Na):Si substitution creates non-bridging oxygen species. Charge compensator preferences were found for Si-[NBO] (Na+), [3]B-[NBO] (Na+), [4]B (mostly Ca2+), [4]Al (nearly equally split Na+ and Ca2+), and [6]Zr (mostly Ca2+). The network former-BO-network former linkages preferences were also tabulated; Si-O-Al and Al-O-Al were preferred at the expense of lower Si-O-[3]B and [3]B-O-[3]B linkages. These results provide insights on the structural origins of property changes such as glass transition temperature caused by the substitutions, providing a basis for future improvements of theoretical and computer simulation models.

Lu, Xiaonan↗

DOE OSTI2022

Elucidating the Atomic Structures of the Gel Layer Formed during Aluminoborosilicate Glass Dissolution: An Integrated Experimental and Simulation Study

The altered glasses produced during aqueous dissolution of silicate and borosilicate glasses are among the most complex structures to understand at the atomic level due to their amorphous nature, random porosity and various levels of hydration. In this study, we gained insights of the complex atomic structures of altered aluminoborosilicate glasses by combining a range of experimental and computational approaches. The altered glasses were prepared by dissolution of three glasses with varying level of alumina in acid for 7 days. A comprehensive set of experimental [elemental analysis, high-energy X-ray diffraction, 29 Si and 27 Al solid-state nuclear magnetic resonance (NMR), and O 1s X-ray photoelectron spectroscopy (XPS)] and modeling (molecular dynamics (MD) simulations using non-reactive and reactive force fields) were used to study the atomic structures of these altered glasses. Elemental analysis showed that most of the B in the pristine glasses was leached into the solution and was not contained in the altered glass. The 29 Si and 27 Al solid-state NMR spectra revealed that the altered glasses have more polymerized silicate network as compared to those in the pristine glasses due to the reformation of linkages among Si and Al oxygen polyhedral in the altered glasses. The bridging and non-bridging (or hydroxyl O) atoms in the altered glasses were also quantified from their O 1s XPS spectra. Atomic structure models of the altered glasses were constructed by using MD simulations using the reactive force field based on the compositional information obtained from experiments. Various pore structures were generated using the charge-scaling (CS) method by using different initial densities and CS temperatures; the best CS parameters of each alternated glass were then determined by comparing with the experimental structure factors obtained from high energy X-ray diffraction. Pore and the atomic structures and vibrational properties around these pore surfaces were analyzed. Furthermore, these results from this comprehensive study thus provides a realistic insight into the pore morphology, atomic structure, and vibrational properties of altered glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

The Structure of Liquid and Amorphous Hafnia

Understanding the atomic structure of amorphous solids is important in predicting and tuning their macroscopic behavior. Here, we use a combination of high-energy X-ray diffraction, neutron diffraction, and molecular dynamics simulations to benchmark the atomic interactions in the high temperature stable liquid and low-density amorphous solid states of hafnia. The diffraction results reveal an average Hf–O coordination number of ~7 exists in both the liquid and amorphous nanoparticle forms studied. The measured pair distribution functions are compared to those generated from several simulation models in the literature. We have also performed ab initio and classical molecular dynamics simulations that show density has a strong effect on the polyhedral connectivity. The liquid shows a broad distribution of Hf–Hf interactions, while the formation of low-density amorphous nanoclusters can reproduce the sharp split peak in the Hf–Hf partial pair distribution function observed in experiment. The agglomeration of amorphous nanoparticles condensed from the gas phase is associated with the formation of both edge-sharing and corner-sharing HfO6,7 polyhedra resembling that observed in the monoclinic phase.

36 MATERIALS SCIENCE↗