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All sources NASA NTRS DOE OSTI

DOE OSTI2017

Low- and high-order accurate boundary conditions: From Stokes to Darcy porous flow modeled with standard and improved Brinkman lattice Boltzmann schemes

The present contribution focuses on the accuracy of reflection-type boundary conditions in the Stokes–Brinkman–Darcy modeling of porous flows solved with the lattice Boltzmann method (LBM), which we operate with the two-relaxation-time (TRT) collision and the Brinkman-force based scheme (BF), called BF-TRT scheme. In parallel, we compare it with the Stokes–Brinkman–Darcy linear finite element method (FEM) where the Dirichlet boundary conditions are enforced on grid vertices. In bulk, both BF-TRT and FEM share the same defect: in their discretization a correction to the modeled Brinkman equation appears, given by the discrete Laplacian of the velocity-proportional resistance force. This correction modifies the effective Brinkman viscosity, playing a crucial role in the triggering of spurious oscillations in the bulk solution. While the exact form of this defect is available in lattice-aligned, straight or diagonal, flows; in arbitrary flow/lattice orientations its approximation is constructed. At boundaries, we verify that such a Brinkman viscosity correction has an even more harmful impact. Already at the first order, it shifts the location of the no-slip wall condition supported by traditional LBM boundary schemes, such as the bounce-back rule. For that reason, this work develops a new class of boundary schemes to prescribe the Dirichlet velocity condition at an arbitrary wall/boundary-node distance and that supports a higher order accuracy in the accommodation of the TRT-Brinkman solutions. For their modeling, we consider the standard BF scheme and its improved version, called IBF; this latter is generalized in this work to suppress or to reduce the viscosity correction in arbitrarily oriented flows. Our framework extends the one- and two-point families of linear and parabolic link-wise boundary schemes, respectively called B-LI and B-MLI, which avoid the interference of the Brinkman viscosity correction in their closure relations. The performance of LBM and FEM is thoroughly evaluated in three benchmark tests, which are run throughout three distinctive permeability regimes. The first configuration is a horizontal porous channel, studied with a symbolic approach, where we construct the exact solutions of FEM and BF/IBF with different boundary schemes. The second problem refers to an inclined porous channel flow, which brings in as new challenge the formation of spurious boundary layers in LBM; that is, numerical artefacts that arise due to a deficient accommodation of the bulk solution by the low-accurate boundary scheme. The third problem considers a porous flow past a periodic square array of solid cylinders, which intensifies the previous two tests with the simulation of a more complex flow pattern. The ensemble of numerical tests provides guidelines on the effect of grid resolution and the TRT free collision parameter over the accuracy and the quality of the velocity field, spanning from Stokes to Darcy permeability regimes. It is shown that, with the use of the high-order accurate boundary schemes, the simple, uniform-mesh-based TRT-LBM formulation can even surpass the accuracy of FEM employing hardworking body-fitted meshes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data

We present a nonparametric Bayesian framework to infer radial distribution functions from experimental scattering measurements with uncertainty quantification using nonstationary Gaussian processes. The Gaussian process prior mean and kernel functions are designed to mitigate well-known numerical challenges with the Fourier transform, including discrete measurement binning and detector windowing, while encoding fundamental yet minimal physical knowledge of the liquid structure. We demonstrate uncertainty propagation of the Gaussian process posterior to unmeasured quantities of interest. Experimental radial distribution functions of liquid argon and water with uncertainty quantification are provided as both a proof of principle for the method and a benchmark for molecular models.

Chemical structure↗

DOE OSTI2018

STRESS AND DISTORTION SIMULATION OF ADDITIVE MANUFACTURING PROCESS BY HIGH PERFORMANCE COMPUTING

Numerical simulation is an efficient way to better understand the thermal and mechanical evolution during additive manufacturing (AM) and to design and optimize the process. However, with today’s computational tools, pass-by-pass thermal-mechanical numerical simulation of the AM process is extremely time-consuming. In this study, a new finite element code recently developed in house at Oak Ridge National Lab was used for additive manufacturing simulation. Our new code effectively utilizes GPU based high-performance computers to allow for realistic simulation of the transient thermal and mechanical response of materials during additive manufacturing. A benchmark study on a cylinder model by powder bed selective laser melting was carried out and distortion profile was compared to the experimental measurements. The accuracy and efficiency of the code was also demonstrated by analyzing a wire and arc additive manufacturing (WAAM) model which consists of a base plate and four deposited layers.

Huang, Hui↗

DOE OSTI2023

High-Fidelity Numerical Investigation on Elucidating Sodium Heat Transfer Characteristics for 37-Pin Wire-Wrapped Fuel Bundle in the PLANDTL Facility

This study involved a Reynolds-averaged Navier-Stokes- (RANS-) based computational fluid dynamics (CFD) analysis of the 37-pin wire-wrapped fuel bundle of the PNC Plant dynamics test loop (PLANDTL) facility. Previously, mainly the hydrodynamic phenomena of the wire-wrapped fuel bundle were analyzed, but the present study additionally included heat transfer analysis through conjugate heat transfer. The main purpose of the study was to benchmark the experimental data of the PLANDTL 37-pin wire-wrapped fuel bundle to investigate the heat transfer phenomena. In addition, the aim was to verify the accuracy of the RANS-based CFD analysis method using the STAR-CCM+ simulation software in comparison with the experimental data. The grid used for verification was an innovative grid system consisting of hexahedra using Fortran-based code. The development of the RANS-based CFD methodology included grid sensitivity analysis, turbulence model sensitivity analysis, and turbulent Prandtl number sensitivity analysis. Information on the temperature, mass flow rate, and area of the CFD results for each subchannel was provided for the top of the heated section and is expected to serve as a reference for future studies aiming to perform the validation and verification of a PLANDTL facility. In addition, the dependence of the peak temperature on the azimuth angle of each pin was analyzed.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Gen-0 BWR Modeling Application and Validation (L3 Milestone THM.P18.01)

This milestone report describes the Consortium for Advanced Simulation of Light Water Reactors (CASL) work conducted for completion of the thermal hydraulics Methods (THM) Level 3 milestone L3:THM.P18.01 Gen-0 BWR Modeling Application and Validation. The extension of existing boiling closure designed for Pressurized Water Reactors (PWRs) to the high void fraction condition of Boiling Water Reactors (BWRs) is one of the challenges for Multiphase Computational Fluid Dynamics (M-CFD) applications. In the efforts aimed at developing the advanced boiling closure for BWRs, the baseline closure model, so-called ‘Zero’ closure, has been developed by leveraging the experience gained through the Numerical Nuclear Reactor project. This baseline closure model is physics-based, simplest and robust, but it does not contain any explicit descriptions of the complex high void fraction mechanisms. This is a continuation of the CASL thermal-hydraulic study to develop and assess the CFD-BWR models. In FY-17, the applicability has been evaluated against the international OECD/NRC BFBT benchmark data. In the present work, we assessed the capability of CFD-BWR model for void drift phenomena in the modern BWR fuel designs which make use of both full-length and part-length rods.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1995

Comparison of spatial numerical operators for duct-nozzle acoustics

A production Navier-Stokes/Euler CFD code, NASTD, developed for aircraft flowfield analysis has been modified to analyze acoustic fields associated with propulsion exhaust systems. The modified code has been applied to the Category 5 nozzle problem using six different spatial discretization schemes combined with a third-order, compact storage Runge-Kutta time integration. NASTD was found capable of tracking pressure disturbances normalized by the freestream value of order 10(exp -6), even with lower-order schemes, for the benchmark problem.

Cain, A. B.↗

NASA NTRSDate not supplied

Three-Dimensional In Situ Observations of Polycrystalline Microstructure Evolution During Directional Solidification of Transparent Alloys Aboard the ISS and Quantitative Comparison with Numerical Modeling

Cellular/dendritic microstructures formed during solidification have a crucial influence on the mechanical properties of a wide range of structural alloys. By minimizing the amount of gravity-induced convection in the liquid, directional solidification experiments using transparent organic alloys conducted in the DECLIC-DSI onboard the International Space Station have provided unique 3D in situ observations of the spatiotemporal evolution of the solid-liquid interface during the formation of cellular and dendritic microstructures under purely diffusive growth conditions. Those observations have made it possible to perform benchmark quantitative comparisons with the predictions of state-of-the-art phase-field simulations of microstructure formation in 3D on experimentally relevant length and time scales. This talk will report quantitative comparisons between microgravity experiments and phase-field simulations in succinonitrile-camphor alloys of two different compositions, which shed new light on the selection of dendritic array structures, and on roles of macroscopic curvatures and subgrain boundaries between grains with a small misorientation with respect to the temperature gradient in the spatiotemporal evolution of the primary cellular spacing.

Kaihua Ji↗

DOE OSTI2019

Adsorption of Tracer Gases in Geological Media: Experimental Benchmarking

The interaction of xenon with containment barriers can play a crucial role in the detection of underground nuclear explosions. Independent field experiments and laboratory-derived models have observed depressed surface level xenon concentrations and subsequently predicted geological capture rates. This work sought to experimentally verify those predictions by analyzing xenon transport though a two-bulb diffusion apparatus adapted for the study of geologic media. Novel to this work is the timescale over which these experiments were carried out, allowing the system to reach equilibrium, rather than relying on numerical models to treat the equilibrium concentration of each gas as a fit coefficient.

Byers, Maggie↗

DOE OSTI2016

Benchmark solution of the dynamic response of a spherical shell at finite strain

Our paper describes the development of high fidelity solutions for the study of homogeneous (elastic and inelastic) spherical shells subject to dynamic loading and undergoing finite deformations. The goal of the activity is to provide high accuracy results that can be used as benchmark solutions for the verification of computational physics codes. Furthermore, the equilibrium equations for the geometrically non-linear problem are solved through mode expansion of the displacement field and the boundary conditions are enforced in a strong form. Time integration is performed through high-order implicit Runge–Kutta schemes. Finally, we evaluate accuracy and convergence of the proposed method by means of numerical examples with finite deformations and material non-linearities and inelasticity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

On fast simulation of dynamical system with neural vector enhanced numerical solver

The large-scale simulation of dynamical systems is critical in numerous scientific and engineering disciplines. However, traditional numerical solvers are limited by the choice of step sizes when estimating integration, resulting in a trade-off between accuracy and computational efficiency. To address this challenge, we introduce a deep learning-based corrector called Neural Vector (NeurVec), which can compensate for integration errors and enable larger time step sizes in simulations. Our extensive experiments on a variety of complex dynamical system benchmarks demonstrate that NeurVec exhibits remarkable generalization capability on a continuous phase space, even when trained using limited and discrete data. NeurVec significantly accelerates traditional solvers, achieving speeds tens to hundreds of times faster while maintaining high levels of accuracy and stability. Moreover, NeurVec’s simple-yet-effective design, combined with its ease of implementation, has the potential to establish a new paradigm for fast-solving differential equations based on deep learning.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2012

Fort Benning Indianhead Townhome Renovations

The NAHB Research Center partnered with production builder Winchester/Camberley Homes to build a DOE Building America New Construction Test House (NCTH). This single family, detached house, located in the mixed-humid climate zone of Silver Spring, MD, was completed in June 2011. The primary goal for this house was to improve energy efficiency by 30% over the Building America B10 benchmark by developing and implementing an optimized energy solutions package design that could be cost effectively and reliably constructed on a production basis using quality management practices. The intent of this report is to outline the features of this house, discuss the implementation of the energy efficient design, and report on short-term testing results. During the interactive design process of this project, numerous iterations of the framing, air sealing, insulation, and space conditioning systems were evaluated for energy performance, cost, and practical implementation. The final design featured numerous advanced framing techniques, high levels of insulation, and the HVAC system entirely within conditioned space. Short-term testing confirmed a very tight thermal envelope and efficient and effective heating and cooling. In addition, relevant heating, cooling, humidity, energy, and wall cavity moisture data will be collected and presented in a future long-term report.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2012

Fort Benning Indianhead Townhome Renovations

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Center for Extended Magnetohydrodynamics Modeling - Final Technical Report

This project funding supported approximately 74 percent of a Ph.D. graduate student, not including costs of travel and supplies. We had a highly successful research project including the development of a second-order implicit electromagnetic kinetic ion hybrid model [Cheng 2013, Sturdevant 2016], direct comparisons with the extended MHD NIMROD code and kinetic simulation [Schnack 2013], modeling of slab tearing modes using the fully kinetic ion hybrid model and finally, modeling global tearing modes in cylindrical geometry using gyrokinetic simulation [Chen 2015, Chen 2016]. We developed an electromagnetic second-order implicit kinetic ion fluid electron hybrid model [Cheng 2013]. As a first step, we assumed isothermal electrons, but have included drift-kinetic electrons in similar models [Chen 2011]. We used this simulation to study the nonlinear evolution of the tearing mode in slab geometry, including nonlinear evolution and saturation [Cheng 2013]. Later, we compared this model directly to extended MHD calculations using the NIMROD code [Schnack 2013]. In this study, we investigated the ion-temperature-gradient instability with an extended MHD code for the first time and got reasonable agreement with the kinetic calculation in terms of linear frequency, growth rate and mode structure. We then extended this model to include orbit averaging and sub-cycling of the ions and compared directly to gyrokinetic theory [Sturdevant 2016]. This work was highlighted in an Invited Talk at the International Conference on the Numerical Simulation of Plasmas in 2015. The orbit averaging sub-cycling multi-scale algorithm is amenable to hybrid architectures with GPUS or math co-processors. Additionally, our participation in the Center for Extend Magnetohydrodynamics motivated our research on developing the capability for gyrokinetic simulation to model a global tearing mode. We did this in cylindrical geometry where the results could be benchmarked with existing eigenmode calculations. First, we developed a gyrokinetic code capable of simulating long wavelengths using a fluid electron model [Chen 2015]. We benchmarked this code with an eigenmode calculation. Besides having to rewrite the field solver due to the breakdown in the gyrokinetic ordering for long wavelengths, very high radial resolution was required. We developed a technique where we used the solution from the eigenmode solver to specify radial boundary conditions allowing for a very high radial resolution of the inner solution. Using this technique enabled us to use our direct algorithm with gyrokinetic ions and drift kinetic electrons [Chen 2016]. This work was highlighted in an Invited Talk at the American Physical Society - Division of Plasma Physics in 2015.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Pulsed Sphere Time of Flight Neutron Spectrum Measurements: Blank Run and 1.8 Mean-Free-Path thick Polyethylene Moderating Sphere

From the late 1960s to 1985, Lawrence Livermore National Laboratory (LLNL) undertook a series of ‘pulsed sphere’ experiments for 32 materials involving 148 different experiments using 75 different spheres to measure the neutron leakage spectra for different materials from 14-MeV neutrons generated by 3 H(d, n) 4 He reactions induced by an incident D+ beam from the Insulated Core Transformer (ICT) accelerator at LLNL. This deuteron beam was focused to impinge on tritium loaded onto a titanium substrate within a low mass target assembly placed within the center of a spherical shell constructed from the material of interest. The neutron time of flight was measured at a detector outside a collimator. The program was intended to be comprehensive with numerous targets of various thicknesses spanning the periodic table from H to 239 Pu. Five different neutron detectors were utilized to avoid possible systematic errors due to differences in detector responses. Further, these measurements were designed with the aim that the simple geometry of the measurements could be easily simulated to validate Monte Carlo transport codes and nuclear data libraries. As a result, these benchmarks have been extensively used in the validation of ENDL, ENDF and other libraries. Two experiments selected as benchmark cases in this evaluation are: 1) target assembly without material sphere (blank run), and 2) target assembly with a hollow polyethylene sphere, 1.8 mean free path (mfp) or 16.56 cm thick.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Sample-efficient verification of continuously-parameterized quantum gates for small quantum processors

Most near-term quantum information processing devices will not be capable of implementing quantum error correction and the associated logical quantum gate set. Instead, quantum circuits will be implemented directly using the physical native gate set of the device. These native gates often have a parameterization (e.g., rotation angles) which provide the ability to perform a continuous range of operations. Verification of the correct operation of these gates across the allowable range of parameters is important for gaining confidence in the reliability of these devices. In this work, we demonstrate a procedure for sample-efficient verification of continuously-parameterized quantum gates for small quantum processors of up to approximately 10 qubits. This procedure involves generating random sequences of randomly-parameterized layers of gates chosen from the native gate set of the device, and then stochastically compiling an approximate inverse to this sequence such that executing the full sequence on the device should leave the system near its initial state. We show that fidelity estimates made via this technique have a lower variance than fidelity estimates made via cross-entropy benchmarking. This provides an experimentally-relevant advantage in sample efficiency when estimating the fidelity loss to some desired precision. We describe the experimental realization of this technique using continuously-parameterized quantum gate sets on a trapped-ion quantum processor from Sandia QSCOUT and a superconducting quantum processor from IBM Q, and we demonstrate the sample efficiency advantage of this technique both numerically and experimentally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2011

Nuclear Material Control and Accountability System Effectiveness Tool (MSET)

A nuclear material control and accountability (MC&A) system effectiveness tool (MSET) has been developed in the United States for use in evaluating material protection, control, and accountability (MPC&A) systems in nuclear facilities. The project was commissioned by the National Nuclear Security Administration's Office of International Material Protection and Cooperation. MSET was developed by personnel with experience spanning more than six decades in both the U.S. and international nuclear programs and with experience in probabilistic risk assessment (PRA) in the nuclear power industry. MSET offers significant potential benefits for improving nuclear safeguards and security in any nation with a nuclear program. MSET provides a design basis for developing an MC&A system at a nuclear facility that functions to protect against insider theft or diversion of nuclear materials. MSET analyzes the system and identifies several risk importance factors that show where sustainability is essential for optimal performance and where performance degradation has the greatest impact on total system risk. MSET contains five major components: (1) A functional model that shows how to design, build, implement, and operate a robust nuclear MC&A system (2) A fault tree of the operating MC&A system that adapts PRA methodology to analyze system effectiveness and give a relative risk of failure assessment of the system (3) A questionnaire used to document the facility's current MPC&A system (provides data to evaluate the quality of the system and the level of performance of each basic task performed throughout the material balance area [MBA]) (4) A formal process of applying expert judgment to convert the facility questionnaire data into numeric values representing the performance level of each basic event for use in the fault tree risk assessment calculations (5) PRA software that performs the fault tree risk assessment calculations and produces risk importance factor reports on the facility's MC&A (software widely used in the aerospace, chemical, and nuclear power industries) MSET was peer reviewed in 2007 and validated in 2008 by benchmark testing at the Idaho National Laboratory in the United States. The MSET documents were translated into Russian and provided to Rosatom in July of 2008, and MSET is currently being evaluated for potential application in Russian Nuclear Facilities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2013

Direct Numerical Simulation of Pore-Scale Flow in a Bead Pack: Comparison with Magnetic Resonance Imaging Observations

A significant body of current research is aimed at developing methods for numerical simulation of flow and transport in porous media that explicitly resolve complex pore and solid geometries, and at utilizing such models to study the relationships between fundamental pore-scale processes and macroscopic manifestations at larger (i.e., Darcy) scales. A number of different numerical methods for pore-scale simulation have been developed, and have been extensively tested and validated for simplified geometries. However, validation of pore-scale simulations of fluid velocity for complex, three-dimensional (3D) pore geometries that are representative of natural porous media is challenging due to our limited ability to measure pore-scale velocity in such systems. Recent advances in magnetic resonance imaging (MRI) offer the opportunity to measure not only the pore geometry, but also local fluid velocities under steady-state flow conditions in 3D and with high spatial resolution. In this paper, we present a 3D velocity field measured at sub-pore resolution (tens of micrometers) over a centimeter-scale 3D domain using MRI methods. We have utilized the measured pore geometry to perform 3D simulations of Navier-Stokes flow over the same domain using direct numerical simulation techniques. We present a comparison of the numerical simulation results with the measured velocity field. It is shown that the numerical results match the observed velocity patterns well overall except for a variance and small systematic scaling which can be attributed to the known experimental error in the MRI measurements. The comparisons presented here provide strong validation of the pore-scale simulation methods and new insights for interpretation of uncertainty in MRI measurements of pore-scale velocity. This study also provides a potential benchmark for future comparison of other pore-scale simulation methods.

computational fluid dynamics↗

DOE OSTI2024

Stochastic finite volume method for uncertainty quantification of transient flow in gas pipeline networks

We develop a weakly intrusive framework to simulate the propagation of uncertainty in solutions of generic hyperbolic partial differential equation systems on graph-connected domains with nodal coupling and boundary conditions. The method is based on the Stochastic Finite Volume (SFV) approach and can be applied for uncertainty quantification (UQ) of the dynamical state of fluid flow over actuated transport networks. The numerical scheme has specific advantages for modeling intertemporal uncertainty in time-varying boundary parameters, which cannot be characterized by strict upper and lower (interval) bounds. We describe the scheme for a single pipe, and then formulate the controlled junction Riemann problem (JRP) that enables the extension to general network structures. In conclusion, we demonstrate the method's capabilities and performance characteristics using a standard benchmark test network.

97 MATHEMATICS AND COMPUTING↗