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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Virtual Element Method for the Full MHD system

In this manuscript we present a novel discretization for the incompressible MHD system. Our approach follows the framework of the Virtual Element Method and offers two main advantages. The method can be implemented in unstructured meshes making it highly versatile and capable of handling a wide array of problems involving interfaces, free-boundaries or adaptive refinements on the mesh. The second advantage involves the divergence of the magnetic field, our approach guarantees that it remains solenoidal. We include a theoretical proof of the condition on the magnetic field as well as energy estimates and a well-posedness study. The latter sheds light as to the stability properties of the method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Godiva IV Thermal Neutron Dosimetry Modeling and Variance Reduction

The transfer of the Godiva IV experiment from the Los Alamos Critical Experiments Facility (LACEF) to the National Critical Experiments Research Center (NCERC) introduced a vastly different experiment room return to the neutron flux. The contribution of the background to the burst neutron energy spectrum is significant in the thermal and epithermal neutron energies. Target materials may be placed in various locations in the Godiva room, or outside of the room, for thermal neutron activation. Modeling of this dosimetry problem in Monte Carlo N-Particle (MCNP) presented a novel challenge compared to previous Godiva IV glory hole irradiation simulations. An advanced dosimetry modeling framework for high efficiency calculations in locations far from the Godiva IV fission source was desired. The mesh-based weight windows and point detector advanced variance reduction techniques in MCNP were implemented and tested using adaptations of the critical experiment benchmark model of the Godiva IV problem. The models were validated against measured activations of Nickel, Indium, Scandium, and Cobalt foils at locations 2 meters from the Godiva IV core. Dosimetry measurements were performed in collaboration with Sandia National Laboratory. The weight windows and point detector variance reduction coupled method resulted in the highest problem efficiency.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1998

Multi-Dimensional Quantum Effect Simulation Using a Density-Gradient Model and Script-Level Programming Techniques

A density-gradient (DG) model is used to calculate quantum-mechanical corrections to classical carrier transport in MOS (Metal Oxide Semiconductor) inversion/accumulation layers. The model is compared to measured data and to a fully self-consistent coupled Schrodinger and Poisson equation (SCSP) solver. Good agreement is demonstrated for MOS capacitors with gate oxide as thin as 21 A. It is then applied to study carrier distribution in ultra short MOSFETs (Metal Oxide Semiconductor Field Effect Transistor) with surface roughness. This work represents the first implementation of the DG formulation on multidimensional unstructured meshes. It was enabled by a powerful scripting approach which provides an easy-to-use and flexible framework for solving the fourth-order PDEs (Partial Differential Equation) of the DG model.

Rafferty, Connor S.↗
DOE OSTI2024

Arbitrary Order Virtual Element Methods for High‐Order Phase‐Field Modeling of Dynamic Fracture

ABSTRACT Accurate modeling of fracture nucleation and propagation in brittle and ductile materials subjected to dynamic loading is important in predicting material damage and failure under extreme conditions. Phase‐field fracture models have garnered a lot of attention in recent years due to their success in representing damage and fracture processes in a wide class of materials and under a variety of loading conditions. Second‐order phase‐field fracture models are by far the most popular among researchers (and increasingly, among practitioners), but fourth‐order models have started to gain broader acceptance since their more recent introduction. The exact solution corresponding to these high‐order phase‐field fracture models has higher regularity. Thus, numerical solutions of the model equations can achieve improved accuracy and higher spatial convergence rates. In this work, we develop a virtual element framework for the high‐order phase‐field model of dynamic fracture. The virtual element method (VEM) can be regarded as a generalization of the classical finite element method. In addition to many other desirable characteristics, the VEM allows computing on polytopal meshes. Here, we use ‐conforming virtual elements and the generalized‐ time integration method for the momentum balance equation, and adopt ‐conforming virtual elements for the high‐order phase‐field equation. We verify our virtual element framework using classical quasi‐static benchmark problems and demonstrate its capabilities with the aid of numerical simulations of dynamic fracture in brittle materials.

42 ENGINEERING↗
DOE OSTI2025

Mondo: integrating disease terminology across communities

Precision medicine aims to enhance diagnosis, treatment, and prognosis by integrating multimodal data at the point of care. However, challenges arise due to the vast number of diseases, differing methods of classification, and conflicting terminological coding systems and practices used to represent molecular definitions of disease. This lack of interoperability artificially constrains the potential for diagnosis, clinical decision support, care outcome analysis, as well as data linkage across research domains to support the development or repurposing of therapeutics. There is a clear and pressing need for a unified system for managing disease entities⁠—including identifiers, synonyms, and definitions. To address these issues, we created the Mondo disease ontology—a community-driven, open-source, unified disease classification system that harmonizes diverse terminologies into a consistent, computable framework. Mondo integrates key medical and biomedical terminologies, including Online Mendelian Inheritance in Man (OMIM), Orphanet, Medical Subject Headings (MeSH), National Cancer Institute Thesaurus (NCIt), and more, to provide a comprehensive and accurate representation of disease concepts with fully provenanced and attributed links back to the sources. Mondo can be used as the handle for curation of gene–disease associations utilized in diagnostic applications, research applications such as computational phenotyping, and in clinical coding systems in clinical decision support by pointing the clinician to the numerous knowledge resources linked to the Mondo identifier. Mondo's community-centric approach, stewarded by the Monarch Initiative's expertise in ontologies, ensures that the ontology remains adaptable to the evolving needs of biomedical research and clinical communities, as well as the knowledge providers.

biomedical informatics↗
NASA NTRS2011

Conversion of Component-Based Point Definition to VSP Model and Higher Order Meshing

Vehicle Sketch Pad (VSP) has become a powerful conceptual and parametric geometry tool with numerous export capabilities for third-party analysis codes as well as robust surface meshing capabilities for computational fluid dynamics (CFD) analysis. However, a capability gap currently exists for reconstructing a fully parametric VSP model of a geometry generated by third-party software. A computer code called GEO2VSP has been developed to close this gap and to allow the integration of VSP into a closed-loop geometry design process with other third-party design tools. Furthermore, the automated CFD surface meshing capability of VSP are demonstrated for component-based point definition geometries in a conceptual analysis and design framework.

Ordaz, Irian↗
NASA NTRS2019

eddy Users Manual

eddy is a collection of tools - nonlinear solvers, meshing, post-processing, visualization, optimization, etc. - for performing scale-resolving simulations of multi-physics applications. The framework is designed to enable advanced R&D on a variety of topics by leveraging a mature capability for scale resolving simulations, and simultaneously be an appropriate tool for application analysis and support. Currently, eddy is at a relatively low technical readiness level (TRL), and users and developers should maintain appropriate expectations. The technical details behind eddy are outlined in several publications which can be consulted for more information [1–10]. The solvers are built around an unstructured high-order capability, and heavily utilize the tensor product sum-factorization approach for efficiency. The unsteady formulation utilizes a fully implicit space-time approach with a matrix-free Newton- Krylov method. A primitive steady-state solver is available for testing purposes, but is not expected to converge for all but simple verification cases. The Navier-Stokes fluid solvers do not support either RANS or hybrid-RANS capability, only LES and wall-modeled LES approaches. All of the solvers within eddy support three modes of operation: a primal solve of the full nonlinear problem, and two linearization approaches of the primal solve - the ad joint and the tangent solution. Details on how to select and use these three modes are outlined in Sec. 3.

Murman, Scott M.↗
DOE OSTI2022

Mesh objective stochastic simulations of quasibrittle fracture

Continuum finite element (FE) modeling of damage and failure of quasibrittle structures suffers from the spurious mesh sensitivity due to strain localization. Here this issue has been addressed for deterministic analysis through the development of localization limiters. Here this study proposes a mechanism-based model to mitigate the mesh sensitivity in stochastic FE simulations of quasibrittle fracture. The interest is placed on the analysis of large-size structures, where the mesh size is conveniently chosen to be larger than the width of the fracture process zone as well as the correlation length of the random fields of constitutive properties. The present model is formulated within the framework of continuum damage mechanics. Two localization parameters are introduced to describe the evolution of the damage pattern of each finite element. These parameters are used to guide the energy regularization of the constitutive law, as well as to formulate the mesh-dependent probability distributions of constitutive properties. Depending on the prevailing damage pattern, different energy regularization schemes and mesh dependence of the probability distribution functions are used in the constitutive law. The model is applied to simulate the stochastic failure behavior of quasibrittle structures of different geometries featuring different failure processes including damage initiation, localization, and propagation. It is shown that using fixed probability distribution functions of constitutive properties could lead to strong mesh dependence of the prediction of the mean and variance of the structural load capacity. The probability distribution functions of constitutive properties must be linked to the damage pattern, which may evolve during the failure process. Such a mechanism-based modeling of the probability distributions of constitutive properties is essential for mitigating the spurious mesh sensitivity in stochastic FE analysis of quasibrittle fracture.

42 ENGINEERING↗
DOE OSTI2020

ZND Verification Tests for Reactive Burn Models in FLAG

The ZND theory, named after Zeldovich, von Neumann, and Doering, provides a simple model for one-dimensional ideal steady-state detonation. It assumes that the detonation wave front starts with a shock that is a discontinuous jump and is followed by a finite-length reaction zone. Reactive burn (also called reactive flow) models are based on ZND theory, as they model the shock initiation and detonation process with a finite reaction rate. The ZND wave propagation test is essentially the only available test case where an analytic solution exists for verification of reactive burn models in numerical codes. However, there are extensions and variants of the ZND test that have been devised for verification of multidimensional flows. The objective of this work is to provide verification of the reactive burn models currently implemented in the Lagrangian hydrocode FLAG and investigate the influence of mesh resolution, artificial viscosity models, and the Arbitrary Lagrangian-Eulerian (ALE) Euler relaxer on the simulation results. The burn models of interest are the Wescott-Stewart-Davis (WSD) model, the Scaled Uniform Reactive Flow (SURF) model (specifically with the SURFplus model extension), and the Arrhenius shock temperature state dependent WSD (AWSD) model. Previously, Ralph Menikoff has used ZND tests for verification of the SURF and SURFplus models in the Eulerian hydrocode xRAGE. The ZND tests here are somewhat different than the approach by Menikoff. In particular, we use a piston-driven ZND detonation wave (via a prescribed constant velocity boundary condition) in a Lagrangian framework whereas Menikoff had a ZND wave followed by a invariant rarefaction wave. The xRAGE simulations were carried out on uniform grids and adaptive mesh refinement (AMR) grids. Although AMR was recently implemented in FLAG and now fully functional for 2D simulations, it will not be evaluated with ZND tests at this time. Some work has been done previously for validating the reactive burn models in FLAG. For example, the validation studies of SURF with shock-to-detonation (SDT) tests, cylinder tests, and gap-stick tests. Further validation of the AWSD, WSD, and SURF models is described in for SDT, multi-shock, cylinder, and corner-turning tests. Recently, a large parameter study with approximately twenty SDT tests was performed to validate the AWSD, WSD, SURF, and SURFplus models while also investigating mesh resolution and artificial viscosity settings. To the best of our knowledge, the current work represents the first documented verification of these burn models in FLAG. The reader should note that many of the tables and figures in this report use units of cm/g/µs, which are the default units for FLAG. However, some lengths and velocities are expressed in µm and mm/µs, respectively, which are typical units for detonation analyses.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2017

Derivation of Multiple Covarying Material and Process Parameters Using Physics-Based Modeling of X-ray Data

There is considerable interest in developing multimodal characterization frameworks capable of probing critical properties of complex materials by relying on distinct, complementary methods or tools. Any such framework should maximize the amount of information that is extracted from any given experiment and should be sufficiently powerful and efficient to enable on-the-fly analysis of multiple measurements in a self-consistent manner. Such a framework is demonstrated in this work in the context of self-assembling polymeric materials, where theory and simulations provide the language to seamlessly mesh experimental data from two different scattering measurements. Specifically, the samples considered here consist of diblock copolymers (BCP) that are self-assembled on chemically nanopatterned surfaces. The copolymers microphase separate into ordered lamellae with characteristic dimensions on the scale of tens of nanometers that are perfectly aligned by the substrate over macroscopic areas. These aligned lamellar samples provide ideal standards with which to develop the formalism introduced in this work and, more generally, the concept of high-information-content, multimodal experimentation. In conclusion, the outcomes of the proposed analysis are then compared to images generated by 3D scanning electron microscopy tomography, serving to validate the merit of the framework and ideas proposed here.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Compact feature-aware Hermite-style high-order surface reconstruction

High-order surface reconstruction is now a commonly used technique for mesh generation and adaptation, geometric and physical modeling, and high-order numerical methods for solving partial differential equations (PDEs). However, surface reconstruction from a relatively coarse mesh remained a challenging problem, especially for surfaces with sharp features. Here in this paper, we introduce a new method to address this challenge by improving the previous state of the art, including continuous moving frames (CMF) and weighted averaging of local fittings (WALF) (Eng Comput 28 (2012)), in two aspects. First, we significantly improve the robustness of reconstruction from coarse meshes using a Hermite-style least squares approximation to incorporate normals of the surface and tangents of the feature curves. Second, we ensure both G 0 continuity and high-order accuracy of the reconstruction near sharp features by generating parametric surface elements with an iterative feature-aware parameterization. We present the theoretical framework of our method and compare it against point-based methods in terms of accuracy and stability. We demonstrate the use of the proposed technique in generating high-order meshes for finite element methods, and show that it enables nearly identical solutions as using the meshes generated from exact geometry, while allowing additional flexibility.

42 ENGINEERING↗
DOE OSTI2023

Extended isogeometric analysis of multi-material and multi-physics problems using hierarchical B-splines

Here, this paper presents an immersed, isogeometric finite element framework to predict the response of multi-material, multi-physics problems with complex geometries using locally refined discretizations. To circumvent the need to generate conformal meshes, this work uses an extended finite element method (XFEM) to discretize the governing equations on non-conforming, embedding meshes. A flexible approach to create truncated hierarchical B-splines discretizations is presented. This approach enables the refinement of each state variable field individually to meet field-specific accuracy requirements. To obtain an immersed geometry representation that is consistent across all hierarchically refined B-spline discretizations, the geometry is immersed into a single mesh, the XFEM background mesh, which is constructed from the union of all hierarchical B-spline meshes. An extraction operator is introduced to represent the truncated hierarchical B-spline bases in terms of Lagrange shape functions on the XFEM background mesh without loss of accuracy. The truncated hierarchical B-spline bases are enriched using a generalized Heaviside enrichment strategy to accommodate small geometric features and multi-material problems. The governing equations are augmented by a formulation of the face-oriented ghost stabilization enhanced for locally refined B-spline bases. We present examples for two- and three-dimensional linear elastic and thermo-elastic problems. The numerical results validate the accuracy of our framework. The results also demonstrate the applicability of the proposed framework to large, geometrically complex problems.

42 ENGINEERING↗
DOE OSTI2020

Computationally efficient CFD prediction of bubbly flow using physics-guided deep learning

To realize efficient computational fluid dynamics (CFD) prediction of two-phase flow, a multi-scale framework was proposed in this paper by applying a physics-guided data-driven approach. Instrumental to this framework, Feature Similarity Measurement (FSM) technique was developed for error estimation in two-phase flow simulation using coarse-mesh CFD, to achieve a comparable accuracy as fine-mesh simulations with fast-running feature. In this work, by defining physics-guided parameters and variable gradients as physical features, FSM has the capability to capture the underlying local patterns in the coarse-mesh CFD simulation. Massive low-fidelity data and respective high-fidelity data are used to explore the underlying information relevant to the main simulation errors and the effects of phenomenological scaling. By learning from previous simulation data, a surrogate model using deep feedforward neural network (DFNN) can be developed and trained to estimate the simulation error of coarse-mesh CFD. In a demonstration case of two-phase bubbly flow, the DFNN model well captured and corrected the unphysical “peaks” in the velocity and void fraction profiles near the wall in the coarse-mesh configuration, even for extrapolative predictions. The research documented supports the feasibility of the physics-guided deep learning methods for coarse mesh CFD simulations which has a potential for the efficient industrial design.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Multi-Physics Demonstration Problem with the SHARP Reactor Simulation Toolkit

This report describes to employ SHARP to perform a first-of-a-kind analysis of the core radial expansion phenomenon in an SFR. This effort required significant advances in the framework Multi-Physics Demonstration Problem with the SHARP Reactor Simulation Toolkit used to drive the coupled simulations, manipulate the mesh in response to the deformation of the geometry, and generate the necessary modified mesh files. Furthermore, the model geometry is fairly complex, and consistent mesh generation for the three physics modules required significant effort. Fully-integrated simulations of a 7-assembly mini-core test problem have been performed, and the results are presented here. Physics models of a full-core model of the Advanced Burner Test Reactor have also been developed for each of the three physics modules. Standalone results of each of the three physics modules for the ABTR are presented here, which provides a demonstration of the feasibility of the fully-integrated simulation.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Hybrid Particle Method for Computational Shock Physics

A long-standing area of research for Eulerian shock wave physics codes has been the treatment of strength and damage for materials. Here we present a method that will aid in the analysis of strength and failure in shock physics applications where excessive diffusion of critical variables can occur and control the solution outcome. Eulerian methods excel for large deformation simulations in general but are inaccurate in capturing structural behavior. Lagrangian methods provide better structural response, but finite element meshes can become tangled. Therefore, a technique for merging Lagrangian and Eulerian treatments of material response, within a single numerical framework, was implemented in the Multiple Component computational shock physics hydrocode. The capability is a Lagrangian/Eulerian Particle Method (LEPM) that uses particles to interface a Lagrangian treatment of material strength with a more traditional Eulerian treatment of the Equation of State (EOS). Lagrangian numerical methods avoid the advection diffusion found in Eulerian methods, which typically strongly affects strength constitutive law internal variables, such as equivalent plastic strain, porosity and/or damage. The Lagrangian capability enhances existing capabilities and permits accurate predictions of high rate, large deformation and/or shock of mechanical structures.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1990

Statistics for laminar flamelet modeling

Statistical information required to support modeling of turbulent premixed combustion by laminar flamelet methods is extracted from a database of the results of Direct Numerical Simulation of turbulent flames. The simulations were carried out previously by Rutland (1989) using a pseudo-spectral code on a three dimensional mesh of 128 points in each direction. One-step Arrhenius chemistry was employed together with small heat release. A framework for the interpretation of the data is provided by the Bray-Moss-Libby model for the mean turbulent reaction rate. Probability density functions are obtained over surfaces of the constant reaction progress variable for the tangential strain rate and the principal curvature. New insights are gained which will greatly aid the development of modeling approaches.

Cant, R. S.↗
DOE OSTI2018

Sandia's Current Energy Conversion module for Flexible-Mesh Delft3D flow solver v. 1.0

The DOE has funded Sandia National Labs (SNL) to develop an open-source modeling tool to guide the design and layout of marine hydrokinetic (MHK) arrays to maximize power production while minimizing environmental effects. This modeling framework simulates flows through and around a MHK arrays while quantifying environmental responses. As an augmented version of the Dutch company, Deltares’s, environmental hydrodynamics code, Delft3D, SNL-Delft3D-CEC-FM includes a new module that simulates energy conversion (momentum withdrawal) by MHK current energy conversion devices with commensurate changes in the turbulent kinetic energy and its dissipation rate. SNL-Delft3D-CEC-FM modified the Delft3D flexible mesh flow solver, DFlowFM. The Following is a description of Deltares’s open-source code Delft3D from which Delft3D-CEC is built upon. “Delft3D is a world leading 3D modeling suite to investigate hydrodynamics, sediment transport and morphology and water quality for fluvial, estuarine and coastal environments. As per 1 January 2011, the Delft3D flow (FLOW), morphology (MOR) and waves (WAVE) modules are available in open source. The software is used and has proven his capabilities on many places around the world, like the Netherlands, USA, Hong Kong, Singapore, Australia, Venice, etc. The software is continuously improved and developed with innovating advanced modelling techniques as consequence of the research work of our institute and to stay world leading. The FLOW module is the heart of Delft3D and is a multi-dimensional (2D or 3D) hydrodynamic (and transport) simulation program which calculates non-steady flow and transport phenomena resulting from tidal and meteorological forcing on a curvilinear, boundary fitted grid or spherical coordinates. In 3D simulations, the vertical grid is defined following the so-called sigma coordinate approach or Z-layer approach. The MOR module computes sediment transport (both suspended and bed total load) and morphological changes for an arbitrary number of cohesive and non-cohesive fractions. Both currents and waves act as driving forces and a wide variety of transport formulae have been incorporated. For the suspended load this module connects to the 2D or 3D advection-diffusion solver of the FLOW module; density effects may be taken into account. An essential feature of the MOR module is the dynamic feedback with the FLOW and WAVE modules, which allow the flows and waves to adjust themselves to the local bathymetry and allows for simulations on any time scale from days (storm impact) to centuries (system dynamics). It can keep track of the bed composition to build up a stratigraphic record. The MOR module may be extended to include extensive features to simulate dredging and dumping scenarios. For over 30 years Deltares has been in the forefront of these types of combined morphological simulation techniques.”

Chartand, Chris↗
DOE OSTI2024

Stress field and interaction forces between dislocations and precipitate distributions

A computational method is developed for calculation of the stress field and interaction forces between dislocations and precipitates of arbitrary shape and distribution. The internal stress generated by precipitates due to coherency strain is implemented within the discrete dislocation dynamics (DDD) framework. The s-version finite element method (s-FEM), which models a precipitate of arbitrary shape using a local mesh is used to calculate coherency stress fields. The method facilitates meshing precipitate volumes of arbitrary geometry, and multiple local meshes can be superimposed at various positions of the global mesh. Accuracy and convergence conditions of the method are established. For a single precipiate, the method is shown to be 3.5 times faster than a standard FEM calculation for the same accuracy, and the gain in speed increases with the number of precipitates. The CRSS of spherical precipitates is found to be higher than disk-shaped precipitates of the same volume fraction.

42 ENGINEERING↗