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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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DOE OSTI2022

Advances in hexagon mesh-based flow direction modeling

Watershed delineation and flow direction representation are the foundations of streamflow routing in spatially distributed hydrologic modeling. A recent study showed that hexagon-based watershed discretization has several advantages compared to the traditional Cartesian (latitude–longitude) discretization, such as uniform connectivity and compatibility with other Earth system model components based on unstructured mesh systems (e.g., oceanic models). Despite these advantages, hexagon-based discretization has not been widely adopted by the current generation of hydrologic models. One major reason is that there is no existing model that can delineate hexagon-based watersheds while maintaining accurate representations of flow direction across various spatial resolutions. In this study, we explored approaches such as spatial resampling and hybrid breaching-filling stream burning techniques to improve watershed delineation and flow direction representation using a newly developed hexagonal mesh watershed delineation model (HexWatershed). We applied these improvements to the Columbia River basin and performed 16 simulations with different configurations. The results show that (1) spatial resampling modulates flow direction around headwaters and provides an opportunity to extract subgrid information; and (2) stream burning corrects the flow directions in mountainous areas with complex terrain features.

58 GEOSCIENCES↗
DOE OSTI2022

Validation of Actuator Line and Actuator Disk Models with Filtered Lifting Line Corrections Implemented in Nalu-Wind Large Eddy Simulations of the Atmospheric Boundary Layer

Turbine generator power from simulations using Actuator Line Models and Actuator Disk Models with a Filtered Lifting Line Correction are compared to field data of a V27 turbine. Preliminary results of the wake characteristics are also presented. Turbine quantities of interest from traditional ALM and ADM with the Gaussian kernel (..epsilon..) set at the optimum value for matching power production and that resolve the kernel at all mesh sizes are also presented. The atmospheric boundary layer is simulated using Nalu-Wind, a Large Eddy Simulation code which is part of the ExaWind code suite. The effect of mesh resolution on quantities of interest is also examined.

Actuator Disk Models↗
DOE OSTI2023

BMX: Biological modelling and interface exchange

Abstract High performance computing has a great potential to provide a range of significant benefits for investigating biological systems. These systems often present large modelling problems with many coupled subsystems, such as when studying colonies of bacteria cells. The aim to understand cell colonies has generated substantial interest as they can have strong economic and societal impacts through their roles in in industrial bioreactors and complex community structures, called biofilms, found in clinical settings. Investigating these communities through realistic models can rapidly exceed the capabilities of current serial software. Here, we introduce BMX, a software system developed for the high performance modelling of large cell communities by utilising GPU acceleration. BMX builds upon the AMRex adaptive mesh refinement package to efficiently model cell colony formation under realistic laboratory conditions. Using simple test scenarios with varying nutrient availability, we show that BMX is capable of correctly reproducing observed behavior of bacterial colonies on realistic time scales demonstrating a potential application of high performance computing to colony modelling. The open source software is available from the zenodo repository https://doi.org/10.5281/zenodo.8084270 under the BSD-2-Clause licence.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Hexagonal Geometries in MPACT

The MPACT code is a high-fidelity light-water reactor analysis code using whole-core pin-resolved neutron transport calculations on modern parallel-computing hardware. MPACT uses the 2D/1D method to solve 3D neutron transport problems by decomposing the problem into a stack of 2D slices, each of which is solved independently using the method of characteristics (MOC). The slices are then coupled axially using the P3 nodal expansion method (NEM-P3) for the 1D axial calculations. MPACT also employs the coarse mesh finite difference (CMFD) method to accelerate calculations. This manuscript details work supporting advanced reactor designs using hexagonal pins and hexagonal assemblies such as the VVER-1000. If performed correctly, MOC is geometry agnostic. However, MPACT previously had optimizations in place for Cartesian geometries, specifically in the modularization and current calculations. Sections 2 and 3 detail the changes made to MPACT to support MOC and CMFD calculations on hexagonal geometries. Section 4 reports results demonstrating solution consistency for problems run with and without CMFD acceleration, results demonstrating solution consistency when run in serial and parallel, and pincell results using the Monte Carlo code, McCard’s benchmark results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Energy Exascale Earth System Model v2.1.0

First release of version 2.1 of the Energy Exascale Earth System Model. [ATM] The atmosphere component remains EAM. There are no major changes in the default configuration since 2.0. New features include: A semi-lagrangian tracer transport for theta-l dycore, a new algorithm for finding the tropopause, new RRM mesh configurations. Add and update SSP370 and SSP585 cases. Restore the FIDEAL case. [LAND] The land component is ELM. There are no major changes in the default configuration since 2.0. Several option features have been added including: implementation of topography-based subgrid structure (topounits) and accompanying parameterizations and atmospheric forcing downscaling methods; a new plant hydraulics scheme; two-way land-river hydrological coupling through the infiltration of floodplain water; an implementation of perennial crops; updates to the SNICAR-AD snow radiative transfer model; and implementation of soil erosion and sediment yield in ELM-Erosion. Each of these new changes is modular in design and can be turned on or off as the user specifies; they are currently being tested in different “BGC” configurations. [OCEAN] The ocean component remains MPAS-Ocean. Major change since version 2.0 include the addition of the Fox-Kemper et al. 2011 parameterization for submesocale eddies, a correction for barotropic thickness consistency that reduces divergence noise, and the addition of an ocean carbon conservation analysis member. [SEAICE] The sea-ice component remains MPAS-Seaice. Major changes since version 2.0 include: A correction to how shortwave parameters are interpolated in the snicar-ad 5-band radiation scheme, the addition of a sea ice carbon conservation analysis member, updates to the default sea ice biogeochemistry namelist parameters to be consistent with version 2.0 improvements to nitrogen cycling and a correction in the ice-ocean dissolved organic nitrogen coupling. [LAND ICE] The land-ice component remains MPAS-Albany-landIce (MALI). Major changes since 2.0 include an update to the MALI version and the Greenland mesh.[RIVER] The river model is MOSART. There are no major changes in the default configuration since 2.0. A major new optional feature is two-way river-ocean hydrological coupling between MOSART and MPAS-O. This change can be turned on or off as the user specifies, and is being tested in different configurations. [COUPLER] The coupler remains cpl7/MCT. Major changes since version 2.0 include: Carbon budget calculated when heat/water budgets active. Fix a bug in land-atm fluxes for tri-grid configurations. [OTHER] a small bug in the zenith angle calculation was fixed in the data models.

ECP↗
DOE OSTI2022

An energy-based study of the embedded element method for explicit dynamics

Abstract The embedded finite element technique provides a unique approach for modeling of fiber-reinforced composites. Meshing fibers as distinct bundles represented by truss elements embedded in a matrix material mesh allows for the assignment of more specific material properties for each component rather than homogenization of all of the properties. However, the implementations of the embedded element technique available in commercial software do not replace the material of the matrix elements with the material of the embedded elements. This causes a redundancy in the volume calculation of the overlapping meshes leading to artificially increased stiffness and mass. This paper investigates the consequences in the energy calculations of an explicit dynamic model due to this redundancy. A method for the correction of the edundancy within a finite element code is suggested which removes extra energy and is shown to be effective at correcting the energy calculations for large amounts of redundant volume.

Martin, Valerie A.↗
DOE OSTI2022

Verification of a Reduced-Order Extension Spring Model

Adopting reduced order models (ROMs) of springs lowers the computational cost of stronglink simulations. However, ROMs introduce currently unquantified error to such analyses. This study addresses that lack of data by comparing a hexahedral mesh to a commonly used ROM beam mesh. Two types of analyses were performed, a quasi-static displacement-controlled pull and a haversine shock, examining basic spring properties as well as dynamics and stress/strain data. Both tests showed good similarities between the hexahedral and beam meshes, especially when comparing reaction force and stress trends and maximums. Equivalent plastic strain results were not quite as favorable, indicating that the beam model may be less likely to correctly predict spring failure. Despite reducing computation times by over 48 hours in all shock cases, appropriate use of the ROM should carefully balance this advantage with its reduction in accuracy, especially when examining spring failure and outputting variables such as equivalent plastic strain.

42 ENGINEERING↗
DOE OSTI2021

Improvement of Numerical Methods in Pronghorn

During the fiscal year of 2021, the finite-volume method (FVM) was deployed in Pronghorn to provide improved efficiency, stability, and accuracy for coarse-mesh, thermal-hydraulics problems. While the main goals of fiscal year 2021 were met, several issues emerged from the early deployment of the finite-volume method in Pronghorn. These issues were: The compressible and incompressible formulations that were implemented are inadequate for many nuclear reactor flow problems; Omission of terms accounting for the porosity and Darcy-Forchheimer body force discontinuities in the Rhie-Chow interpolation lead to oscillations in pressure and velocity at these discontinuities; The FVM lacks a correction for non-orthogonal grids for computing accurate pressure gradient leading to loss of accuracy in regions with skewed elements; The FVM currently uses a monolithic solver. Monolithic solvers have issues dealing with the saddle-point nature of the discretized fluid equations. The result are bad convergence if direct factorization is not used and large memory consumption when direct factorization is used. These four issues are addressed in this report. In particular, we report the completion of the following task: Implementation of a weakly compressible formulation in the MOOSE Navier-Stokes module; Implementation of Moukalled’s method for including body forces in the RCI. Additionally, we identified the need to smooth the porosity using Moukalled’s face-cell smoothing operator; Implementation of a non-orthogonal correction for the Green-Gauss gradient computation; Preliminary implementation of a SIMPLE segregated solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Sierra/SolidMechanics Verification Tests Manual (V.5.24)

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics(Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM codesuite, and the results of the test are checked versus the correct analytical result. For each of thetests presented in this document, the test setup, a description of the analytic solution, andcomparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergenceis also check

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A phase-field method for boiling heat transfer

Here we present a phase field method for heat transfer in two-phase flow with boiling. The vapor/liquid interface evolution is modeled by the Cahn-Hilliard equation. The phase change rate is determined by accounting for the heat conduction balance on either vapor or liquid side of the interfacial area, depending on which side the temperature is assumed to be maintained at the saturation temperature during boiling. The velocity correction scheme proposed by Dong & Shen [27] is extended to solve the Navier-Stokes equations for a non-solenoidal velocity field, and the entropy viscosity method is employed for stabilization. The phase change model is verified by two-dimensional simulations of a vapor bubble growing in super-heated liquid and in film boiling. In both cases, mesh independence of the results is systematically performed. Subsequently, the method is applied to predict the growth of three-dimensional vapor bubble in a rectangular microchannel with boiling flow, achieving good agreement with experimental measurements and available simulation results using the level-set method. The numerical experiments demonstrate that the required mesh resolution for the phase field method is comparable with that of volume of fluid (VoF) and level-set methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Large-Eddy Simulation of a wind turbine using a Filtered Actuator Line Model

When dealing with multirotor devices such as quadcopters or wind farms, the cost of blade-resolved large-eddy simulation (LES) becomes prohibitive. Combining LES with a family of lower-fidelity models, called actuator line models (ALMs), has grown in popularity in the past decade. ALM replaces full blade resolution with an array of actuator points or lines parameterized by aerodynamic lift/drag polar plots along the blades. Body forces computed based on these actuator points are then projected onto the LES flow mesh, mimicking the effect of rotating blades on the flow. However, the optimal projection radius and the associated LES grid size is often too restrictive for multirotor simulations. Recently, a new tip-correction-based filtered ALM (F-ALM) was proposed by Martinez-Tossas and Meneveau (2019), which allows coarser-than-optimal grids by avoiding the associated overprediction of thrust. In this work, F-ALM is implemented into a high-order, in-house LES code to simulate National Renewable Energy Laboratory Phase VI wind turbine. It is then followed by a comparison between the baseline ALM and the newly implemented F-ALM in terms of instantaneous and time-averaged flow fields and blade loads, revealing the advantages of F-ALM in preventing the overprediction of power on coarse grids. Finally, this encourages accurate and affordable simulations of multirotor devices in the future.

17 WIND ENERGY↗
DOE OSTI2023

Generating MCNP Input Files for Unstructured Mesh Geometries

The Los Alamos National Laboratory’s (LANL) Monte Carlo N-Particle (MCNP)1 transport code version 6.3 (also known as MCNP6.3) has the capability for tracking particles on unstructured mesh (UM) geometry models embedded into constructive solid geometry (CSG) cells. This feature has been developed for performing calculations of complex geometry models because manually creating CSG models is time-consuming and error-prone as the complexities of geometries increase. A UM geometry model is a collection of finite elements representing a solid geometry. The first step of the MCNP UM calculation is using other software packages to create a finite element mesh representation of a solid 3D geometry because the MCNP code cannot be used to generate a UM model. Computer-aided design (CAD) software is typically used to create a solid geometry model, which is later imported into mesh generation software to create a UM model. Some mesh generation software packages may also be used to create solid geometries and thus CAD files are not needed. The MCNP UM feature was originally designed for models generated by the Abaqus/CAE software suite. The MCNP code version 6.0 and later can process UM models formatted as Abaqus input files. Starting with a 6.3 version, the MCNP code can process HDF5 mesh input files. We only focus on the UM models formatted as Abaqus input files in this report since currently no external software can be used to generate HDF5 mesh input files for MCNP UM calculations. The MCNP code version 6.3 can be used to convert the Abaqus mesh input files into the HDF5 mesh input files, but this option is typically used by the MCNP code development team to test the HDF5 mesh input file feature. Several software packages (such as Abaqus, Attila4MC, or Cubit) can be used to create the Abaqus input files for MCNP UM calculations. An MCNP UM calculation using an Abaqus model requires two input file types: MCNP and Abaqus input files. The Abaqus input files needed for MCNP UM calcu lations must have the correct Abaqus syntax and meet the additional requirements by the MCNP code. The MCNP code can process only Abaqus input files that make use of part and assembly definitions, where elements in each part must be grouped into one or more element sets (i.e., elset) using *Elset keyword lines with specified naming formats. The MCNP and Abaqus input files required for MCNP UM simulations must be related; pseudo-cells in an MCNP input file must be constructed from mesh model data from an Abaqus input file. For large complex UM models, it is tedious to manually create MCNP UM input files. The um pre op (unstructured mesh pre operations) program with the -m option can be used to create a skeleton MCNP input file from an Abaqus input file [6]. Since the um pre op program was written in Fortran and was not written for optimized performance, this program is a deprecated feature in the MCNP code version 6.3 and may be removed in the next release of the code. To improve calculation flow of multiphysics calculations, a Python3 code called write mcnp um input has been developed to generate an MCNP input file instead of using the um_pre_op -m option. This Python code was initially released to the public in 2020. We have updated this Python code for MCNP6.3 and it was used to generate the MCNP input files used to verify the MCNP6.3 code. The write_mcnp_um_input code is included with the MCNP6.3 code package which will be released to the public through the Radiation Safety Information Computational Center (RSICC) at Oak Ridge National Laboratory. This report is a revision of LA-UR-20-27139 report.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

A linearity preserving nodal variation limiting algorithm for continuous Galerkin discretization of ideal MHD equations

A stabilized continuous Galerkin (CG) method for magnetohydrodynamics (MHD) is presented herein. Ideal, compressible inviscid MHD equations are discretized in space on unstructured meshes using piecewise linear or bilinear finite element bases to get a semi-discrete scheme. Stabilization is then introduced to the semi-discrete method in a strategy that follows the algebraic flux correction paradigm. This involves adding some artificial diffusion to the high order, semi-discrete method and mass lumping in the time derivative term. The result is a low order method that provides local extremum diminishing properties for hyperbolic systems. The difference between the low order method and the high order method is scaled element-wise using a limiter and added to the low order scheme. The limiter is solution dependent and computed via an iterative linearity preserving nodal variation limiting strategy. The stabilization also involves an optional consistent background high order dissipation that reduces phase errors. The resulting stabilized scheme is a semi-discrete method that can be applied to inviscid shock MHD problems and may be even extended to resistive and viscous MHD problems. To satisfy the divergence free constraint of the MHD equations, we add parabolic divergence cleaning to the system. Various time integration methods can be used to discretize the scheme in time. We demonstrate the robustness of the scheme by solving several shock MHD problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Sierra/SolidMechanics 4.58 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Sierra/SolidMechanics 5.2 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra / SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Sierra/SolidMechanics 5.4 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Sierra/SolidMechanics 5.8 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Sierra/SolidMechanics 5.10 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

42 ENGINEERING↗