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At least 613 records · Page 34

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DOE OSTI2018

A numerical method for deriving shape functions of nanoparticles for pair distribution function refinements

We report that in the structural refinement of nanoparticles, discrete atomistic modeling can be used for small nanocrystals (< 15 nm), but becomes computationally unfeasible at larger sizes, where instead unit-cell-based small-box modeling is usually employed. However, the effect of the nanocrystal's shape is often ignored or accounted for with a spherical model regardless of the actual shape due to the complexities of solving and implementing accurate shape effects. Recent advancements have provided a way to determine the shape function directly from a pair distribution function calculated from a discrete atomistic model of any given shape, including both regular polyhedra (e.g. cubes, spheres, octahedra) and anisotropic shapes (e.g. rods, discs, ellipsoids) [Olds et al. (2015). J. Appl. Cryst. 48, 1651–1659], although this approach is still limited to small size regimes due to computational demands. In order to accurately account for the effects of nanoparticle size and shape in small-box refinements, a numerical or analytical description is needed. This article presents a methodology to derive numerical approximations of nanoparticle shape functions by fitting to a training set of known shape functions; the numerical approximations can then be employed on larger sizes yielding a more accurate and physically meaningful refined nanoparticle size. Lastly, the method is demonstrated on a series of simulated and real data sets, and a table of pre-calculated shape function expressions for a selection of common shapes is provided.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Numerical Simulations of Noisy Variational Quantum Eigensolver Ansatz Circuits

This is a case study of the variational quantum eigensolver (VQE) method using numerical simulations to test the influence of noise on the accuracy of the underlying circuit ansatz. We investigate a computational chemistry application of VQE to calculate the electronic ground state and its energy for Sodium Hydride (NaH), a prototypical two-electron problem. Using a one-parameter ansatz derived from unitary coupled cluster (UCC) theory, we simulate the effects of noise on the energy expectation value and variance with respect to the ansatz parameter. These numerical simulations provide insights into the accuracy of the prepared quantum state and the efficiency of the classical optimizer that iteratively refines the ansatz. We conduct a comparative study between analytical results derived for the UCC ansatz in the absence of noise and the noisy numerical simulation results obtained using an isotropic depolarizing noise model for each gate. We also compare the relative increase in noise on logically equivalent UCC ansatz circuits generated by randomized compiling. Notably, we observe that the intrinsic variance in the energy due to the simplicity of the ansatz itself compares with the noise induced by the bare circuit.

Gowrishankar, Meenambika↗

DOE OSTI2019

Simultaneous numerical representation of soil microsite production and consumption of carbon dioxide, methane, and nitrous oxide using probability distribution functions

Production and consumption of nitrous oxide (N 2 O), methane (CH 4 ), and carbon dioxide (CO 2 ) are affected by complex interactions of temperature, moisture, and substrate supply, which are further complicated by spatial heterogeneity of the soil matrix. This microsite heterogeneity is often invoked to explain non-normal distributions of greenhouse gas (GHG) fluxes, also known as hot spots and hot moments. To advance numerical simulation of these belowground processes, we expanded the Dual Arrhenius and Michaelis-Menten (DAMM) model, to apply it consistently for all three GHGs with respect to the biophysical processes of production, consumption, and diffusion within the soil, including the contrasting effects of oxygen (O 2 ) as substrate or inhibitor for each process. High-frequency chamber-based measurements of all three GHGs at the Howland Forest (ME, USA) were used to parameterize the model using a multiple constraint approach. The area under a soil chamber is partitioned according to a bivariate lognormal probability distribution function (PDF) of carbon (C) and water content across a range of microsites, which leads to a PDF of heterotrophic respiration and O 2 consumption among microsites. Linking microsite consumption of O 2 with a diffusion model generates a broad range of microsite concentrations of O 2 , which then determines the PDF of microsites that produce or consume CH 4 and N 2 O, such that a range of microsites occurs with both positive and negative signs for net CH 4 and N 2 O flux. Results demonstrate that it is numerically feasible for microsites of N 2 O reduction and CH 4 oxidation to co-occur under a single chamber, thus explaining occasional measurement of simultaneous uptake of both gases. Simultaneous simulation of all three GHGs in a parsimonious modeling framework is challenging, however it increases confidence that agreement between simulations and measurements is based on skillful numerical representation of processes across a heterogeneous environment.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Experimental and Numerical Investigation of Flow Boiling in Additive Manufactured Foam Structures With Vapor Pathways

Abstract The unique properties of metal foams make them potential candidates for a range of applications, including microsystem thermal management. Using additive manufacturing to create foam-type structures can improve upon prior thermal solutions by eliminating thermal interface materials and allowing for customization/local control of parameters. In the present investigation, flow boiling in additive-manufactured metal foams is investigated both experimentally and numerically. Two test samples, one with uniform structure and the other with pathways for vapor removal, are compared both experimentally and numerically. A conjugate computational fluid dynamics and heat transfer (CFD-HT) model utilizing a three-dimensional volume of fluid (VOF) model with accompanying evaporation/condensation model provided in-depth visualization of the boiling flow phenomena. The experiments generated the thermohydraulic performance over a range of heat fluxes, demonstrating that the sample incorporating dedicated vapor pathways performed better in both pressure and heat transfer performance metrics compared to the uniform foam. Additionally, negative system-level effects (i.e., hydraulic oscillations) were shown to be abated using the vapor removal structures. The numerical model yielded further insight into the factors contributing to the improved performance. Results indicated the pathways functioned as vapor removal channels, allowing the generated vapor to vent from the foam structure into the lanes. Further computational investigations demonstrated changes in flow regimes, where the addition of vapor channels caused the flow to change from churn to annular. Bubble behavior unique to the vapor pathway structure was studied, showing stagnant regions that eject vapor into the channel.

Engineering↗

DOE OSTI2023

An Efficient Three-Dimensional CFD-Based Numerical Wave Tank for a Wave Energy Converter in Extreme Irregular Waves

A numerical wave tank approach for computational fluid dynamics (CFD) modelling of an extreme irregular seastate is presented. The technique couples a potential flow solution with a CFD solver for more efficient numerical predictions. This method has recently become attractive both for the research community and the industry working with offshore structures. The model is used to determine the response of a submerged pressure differential wave energy converter (WEC) in a fully nonlinear irregular wave condition using the high-fidelity CFD code, STAR-CCM+. Potential flow based numerical models are commonly used to predict motions and performance of wave energy converters. Wave kinematics can deviate from potential flow predictions for extreme wave conditions; the excitation loads on an absorber can also be increasingly influenced by viscous effects, not predicted by potential flow engineering level models. In these extreme conditions, a Reynolds-averaged Navier-Stokes CFD model can better predict motions and loads for a WEC. Long time series with varying random seed numbers can be used to identify singular extreme wave events from a stochastic irregular sea state. This approach simulates a more realistic wave series for a given sea state than a regular wave or a focused wave. However, it is computationally infeasible to run these long time series for three-dimensional (3D) CFD simulations. In this work, two-dimensional (2D) CFD simulations with a long domain allow the full development of an extreme nonlinear wave condition. The results are used to identify extreme events from a 50-year storm condition for the PacWave site off the coast of Oregon. A relatively short time window including this extreme event is then mapped to a 3D simulation using a user defined wave methodology. Convergence studies for domain length, wave forcing lengths, and time before the extreme event were conducted.

CFD↗

DOE OSTI2023

A Numerical Scheme for Wave Turbulence: 3-Wave Kinetic Equations

Here, we introduce a finite volume scheme to solve a special case of isotropic 3-wave kinetic equations. We test our numerical solution against theoretical results concerning the long time behavior of the energy and observe that our solutions verify the energy cascade phenomenon. To our knowledge, this is the first numerical scheme that can capture the long time asymptotic behavior of solutions to those isotropic 3-wave kinetic equations, where the energy cascade can be observed. Our numerical energy cascade rates are in good agreement with previously obtained theoretical results. The finite volume scheme given here relies on a new identity, allowing one to reduce the number of terms needed in the collision operators.

3-wave equation↗

DOE OSTI2023

Neural networks for large eddy simulations of wall-bounded turbulence: numerical experiments and challenges

Here, we examine the application of neural network-based methods to improve the accuracy of large eddy simulations of incompressible turbulent flows. The networks are trained to learn a mapping between flow features and the subgrid scales, and applied locally and instantaneously—in the same way as traditional physics-based subgrid closures. Models that use only the local resolved strain rate are poorly correlated with the actual subgrid forces obtained from filtering direct numerical simulation data. We see that highly accurate models in a priori testing are inaccurate in forward calculations, owing to the preponderance of numerical errors in implicitly filtered large eddy simulations. A network that accounts for the discretization errors is trained and found to be unstable in a posteriori testing. We identify a number of challenges that the approach faces, including a distribution shift that affects networks that fail to account for numerical errors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Analytical and Numerical Analysis of Lithium Plating Onset in Single and Bilayer Graphite Electrodes during Fast Charging

Lithium plating is commonly observed in anodes charged at fast rates, and can lead to capacity loss and battery safety issues. The increased risk of plating has been attributed to transport limitations, and architectured electrodes may reduce plating risk. However, while theoretical studies have shown that reaction non-uniformity arises due to interplay of transport limitations, anode open circuit voltage behavior and reaction kinetics, its effect on lithium plating has not been studied. We use analytic and numerical simulations to predict onset of plating in graphite anode half-cells at high C-rates and demonstrate how anodes with layered porosities can delay plating. Simplified analytical models identify trends for plating onset and predictions are calibrated against numerical models. A calibrated numerical model of graphite demonstrates qualitative agreement with analytical model predictions. This reaction inhomogeneity mechanism occurs in the absence of lithium ion depletion, indicating that these mechanisms may contribute to capacity loss independently or simultaneously. A bilayer model of graphite exhibits delayed plating onset, and an optimization procedure is presented. This theoretical work presents quantitative and mechanistic insight on how reaction inhomogenity affects lithium metal plating onset and can be used as a guide to engineer anodes resistant to lithium plating.

Mijailovic, Aleksandar S.↗

DOE OSTI2019

Sensitivity to Physical and Numerical Aspects of Large-Eddy Simulation of Stratocumulus

Abstract A series of numerical experiments where both physical and numerical model parameters are varied with respect to a reference setup is used to investigate the physics of a stratocumulus cloud and the performance of a large-eddy simulation (LES) model. The simulations show a delicate balance of physical processes with some sensitivities amplified by numerical model features. A strong feedback between cloud liquid, cloud-top radiative cooling, and turbulence leads to slow grid convergence of the turbulent fluxes. For a methodology that diagnoses cloud liquid from conserved variables, small errors in the total water amount result in large liquid water errors, which are amplified by the cloud-top radiative cooling leading to large variations of buoyancy forcing. In contrast, when the liquid–radiation–buoyancy feedback is not present in simulations without radiation, the turbulence structure of the boundary layer remains essentially identical for grid resolutions between 20 and 1.25 m. The present runs suggest that the buoyancy reversal instability significantly enhances the entrainment rate. Even though cloud-top radiative cooling is regarded as a key attribute of stratocumulus, the present simulations suggest that surface fluxes and surface shear significantly contribute to the total turbulent kinetic energy. Turbulence spectra exhibit inertial range scaling away from the confinement effects of the surface and inversion. Fine grid resolution LESs agree with observations, especially with respect to cloud liquid and vertical velocity variance, and exhibit grid convergence without any model tuning or ad hoc model choices.

Matheou, Georgios↗

DOE OSTI2015

A numerical homogenization method for heterogeneous, anisotropic elastic media based on multiscale theory

The development of reliable methods for upscaling fine scale models of elastic media has long been an important topic for rock physics and applied seismology. Several effective medium theories have been developed to provide elastic parameters for materials such as finely layered media or randomly oriented or aligned fractures. In such cases, the analytic solutions for upscaled properties can be used for accurate prediction of wave propagation. However, such theories cannot be applied directly to homogenize elastic media with more complex, arbitrary spatial heterogeneity. We therefore propose a numerical homogenization algorithm based on multiscale finite element methods for simulating elastic wave propagation in heterogeneous, anisotropic elastic media. Specifically, our method used multiscale basis functions obtained from a local linear elasticity problem with appropriately defined boundary conditions. Homogenized, effective medium parameters were then computed using these basis functions, and the approach applied a numerical discretization that is similar to the rotated staggered-grid finite difference scheme. Comparisons of the results from our method and from conventional, analytical approaches for finely layered media showed that the homogenization reliably estimated elastic parameters for this simple geometry. Additional tests examined anisotropic models with arbitrary spatial heterogeneity where the average size of the heterogeneities ranged from several centimeters to several meters, and the ratio between the dominant wavelength and the average size of the arbitrary heterogeneities ranged from 10 to 100. Comparisons to finite-difference simulations proved that the numerical homogenization was equally accurate for these complex cases.

58 GEOSCIENCES↗

DOE OSTI2018

A numerical study of surface-wave-based tunnel detection at the Black Diamond Mines Regional Preserve, California

Detecting underground voids, such as old mine workings, solution cavities in karst terrain, or unknown tunnels such as illicit cross-border tunnels, is a challenging problem for geophysics and an important concern for geotechnical design, public safety, and domestic security. Seismic surface-wave-based detection methods have become increasingly popular for detecting relatively shallow and small targets; however, the theoretical limitations of these methods have thus far remained unclear. We use a suite of 3D numerical simulations inspired by a tunnel detection experiment carried out at the Black Diamond Mines Regional Preserve (BDM) in northern California. The geophysical anomalies predicted by our numerical simulations at BDM agree with field observations, and our estimates for the location of the primary tunnel target agree with historical records in the area. Using our calibrated numerical model, we perform a parametric study to determine the effect of tunnel size, depth of burial, filling material, and source characteristics to determine the range over which surface-wave backscattering and attenuation-based methods are effective. Additionally, we perform a regression analysis to determine a relationship for the maximum depth at which a tunnel may be detected via these approaches, given the target diameter, wavelength of interest, and the signal-to-noise ratio.

58 GEOSCIENCES↗

DOE OSTI2023

Exploring numerical blow-up phenomena for the Keller–Segel–Navier–Stokes equations

The Keller–Segel–Navier–Stokes system governs chemotaxis in liquid environments. This system is to be solved for the organism and chemoattractant densities and for the fluid velocity and pressure. It is known that if the total initial organism density mass is below 2π there exist globally defined generalised solutions, but what is less understood is whether there are blow-up solutions beyond such a threshold and its optimality. Motivated by this issue, a numerical blow-up scenario is investigated. Approximate solutions computed via a stabilised finite element method founded on a shock capturing technique are such that they satisfy a priori bounds as well as lower and L 1 (Ω) bounds for the organism and chemoattractant densities. In particular, these latter properties are essential in detecting numerical blow-up configurations, since the non-satisfaction of these two requirements might trigger numerical oscillations leading to non-realistic finite-time collapses into persistent Dirac-type measures. Our findings show that the existence threshold value 2π encountered for the organism density mass may not be optimal and hence it is conjectured that the critical threshold value 4π may be inherited from the fluid-free Keller–Segel equations. Additionally it is observed that the formation of singular points can be neglected if the fluid flow is intensified.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Model data for numerical evaluation of photosensitive tracers as a strategy for separating surface and subsurface transient storage in streams

This model-data archive pertains to a study aimed at the numerical evaluation of the photosensitive tracers as a potential strategy for separating the effects of surface and hyporheic storage zones (SSZs and HSZs, respectively). Separating effects of SSZ and HSZ are important for accurately representing stream function as HSZs and SSZs expose solutes to significantly different biogeochemical conditions. We perform numerical experiments using a multiscale reactive transport model for stream corridors implemented in ATS code, which allows for representing multiple storage zones with their respective travel time distributions and biogeochemistry. For each of the numerical experiment, we provide in this model-data archive python wrapper to drive ATS (forward_model.py), synthetic observation (synthetic_btc.py, BTC_observed.csv), forward model files including ATS input (multiscale_transport.tpl), PFLOTRAN inputs (reactions_channel.tpl, reactions_hz.tpl, reactions_sz.tpl), MCMC (mcmc_run.py), predictive uncertainty (pred_uncert.py, BTCs_simulated_day.csv, BTCs_simulated_night.csv), MCMC outputs (tracer_test_GR.npy, tracer_test_logps.npy, tracer_test_parameters.npy) and Jupyter notebook for post-processing and visualization (post-processing.ipynb). For the denitrification application, ATS input file (denitrification_multisubgrid.tpl), PFLOTRAN input files (denitrification_channel.in, denitrification_hz.in), predictive uncertainty (pred_uncert_denitrification.py, BTCs_simulated_DO.csv, BTCs_simulated_DOC.csv, BTCs_simulated_Nitrate.csv).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Mathematical and Numerical Analyses of Peridynamics for Multiscale Materials Modeling

The rational design of materials, the development of accurate and efficient material simulation algorithms, and the determination of the response of materials to environments and loads occurring in practice all require an understanding of mechanics at disparate spatial and temporal scales. The project addresses mathematical and numerical analyses for material problems for which relevant scales range from those usually treated by molecular dynamics all the way up to those most often treated by classical elasticity. The prevalent approach towards developing a multiscale material model couples two or more well known models, e.g., molecular dynamics and classical elasticity, each of which is useful at a different scale, creating a multiscale multi-model. However, the challenges behind such a coupling are formidable and largely arise because the atomistic and continuum models employ nonlocal and local models of force, respectively. The project focuses on a multiscale analysis of the peridynamics materials model. Peridynamics can be used as a transition between molecular dynamics and classical elasticity so that the difficulties encountered when directly coupling those two models are mitigated. In addition, in some situations, peridynamics can be used all by itself as a material model that accurately and efficiently captures the behavior of materials over a wide range of spatial and temporal scales. Peridynamics is well suited to these purposes because it employs a nonlocal model of force, analogous to that of molecular dynamics; furthermore, at sufficiently large length scales and assuming smooth deformation, peridynamics can be approximated by classical elasticity. The project will extend the emerging mathematical and numerical analysis of peridynamics. One goal is to develop a peridynamics-enabled multiscale multi-model that potentially provides a new and more extensive mathematical basis for coupling classical elasticity and molecular dynamics, thus enabling next generation atomistic-to-continuum multiscale simulations. In addition, a rigorous studyof nite element discretizations of peridynamics will be considered. Using the fact that peridynamics is spatially derivative free, we will also characterize the space of admissible peridynamic solutions and carry out systematic analyses of the models, in particular rigorously showing how peridynamics encompasses fracture and other failure phenomena. Additional aspects of the project include the mathematical and numerical analysis of peridynamics applied to stochastic peridynamics models. In summary, the project will make feasible mathematically consistent multiscale models for the analysis and design of advanced materials.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Velocity field calculation for non-orthogonal numerical grids

Computational grids containing cell faces that do not align with an orthogonal (e.g. Cartesian, cylindrical) coordinate system are routinely encountered in porous-medium numerical simulations. Such grids are referred to in this study as non-orthogonal grids because some cell faces are not orthogonal to a coordinate system plane (e.g. xy, yz or xz plane in Cartesian coordinates). Non-orthogonal grids are routinely encountered at the Savannah River Site in porous-medium flow simulations for Performance Assessments and groundwater flow modeling. Examples include grid lines that conform to the sloping roof of a waste tank or disposal unit in a 2D Performance Assessment simulation, and grid surfaces that conform to undulating stratigraphic surfaces in a 3D groundwater flow model. Particle tracking is routinely performed after a porous-medium numerical flow simulation to better understand the dynamics of the flow field and/or as an approximate indication of the trajectory and timing of advective solute transport. Particle tracks are computed by integrating the velocity field from cell to cell starting from designated seed (starting) positions. An accurate velocity field is required to attain accurate particle tracks. However, many numerical simulation codes report only the volumetric flowrate (e.g. PORFLOW) and/or flux (flowrate divided by area) crossing cell faces. For an orthogonal grid, the normal flux at a cell face is a component of the Darcy velocity vector in the coordinate system, and the pore velocity for particle tracking is attained by dividing by water content. For a non-orthogonal grid, the flux normal to a cell face that lies outside a coordinate plane is not a true component of velocity with respect to the coordinate system. Nonetheless, normal fluxes are often taken as Darcy velocity components, either naively or with accepted approximation. To enable accurate particle tracking or otherwise present an accurate depiction of the velocity field for a non-orthogonal grid, Darcy velocity components are rigorously derived in this study from normal fluxes to cell faces, which are assumed to be provided by or readily computed from porous-medium simulation code output. The normal fluxes are presumed to satisfy mass balances for every computational cell, and if so, the derived velocity fields are consistent with these mass balances. Derivations are provided for general two-dimensional quadrilateral and three-dimensional hexagonal systems, and for the commonly encountered special cases of perfectly vertical side faces in 2D and 3D and a rectangular footprint in 3D.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Numerical Simulations of Subscale Wind Turbine Rotor Inboard Airfoils at Low Reynolds Number

New blade designs are planned to support future research campaigns at the SWiFT facility in Lubbock, Texas. The sub-scale blades will reproduce specific aerodynamic characteristics of utility-scale rotors. Reynolds numbers for megawatt-, utility-scale rotors are generally above 2-8 million. The thickness of inboard airfoils for these large rotors are typically as high as 35-40%. The thickness and the proximity to three-dimensional flow of these airfoils present design and analysis challenges, even at the full scale. However, more than a decade of experience with the airfoils in numerical simulation, in the wind tunnel, and in the field has generated confidence in their performance. Reynolds number regimes for the sub-scale rotor are significantly lower for the inboard blade, ranging from 0.7 to 1 million. Performance of the thick airfoils in this regime is uncertain because of the lack of wind tunnel data and the inherent challenge associated with numerical simulations. This report documents efforts to determine the most capable analysis tools to support these simulations in an effort to improve understanding of the aerodynamic properties of thick airfoils in this Reynolds number regime. Numerical results from various codes of four airfoils are verified against previously published wind tunnel results where data at those Reynolds numbers are available. Results are then computed for other Reynolds numbers of interest.

17 WIND ENERGY↗

DOE OSTI2016

A Well-Posed Two Phase Flow Model and its Numerical Solutions for Reactor Thermal-Fluids Analysis

A 7-equation two-phase flow model and its numerical implementation is presented for reactor thermal-fluids applications. The equation system is well-posed and treats both phases as compressible flows. The numerical discretization of the equation system is based on the finite element formalism. The numerical algorithm is implemented in the next generation RELAP-7 code (Idaho National Laboratory (INL)’s thermal-fluids code) built on top of an other INL’s product, the massively parallel multi-implicit multi-physics object oriented code environment (MOOSE). Some preliminary thermal-fluids computations are presented.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

Preserving Simplecticity in the Numerical Integration of Linear Beam Optics

Presented are mathematical tools and methods for the development of numerical integration techniques that preserve the symplectic condition inherent to mechanics. The intended audience is for beam physicists with backgrounds in numerical modeling and simulation with particular attention to beam optics applications. The paper focuses on Lie methods that are inherently symplectic regardless of the integration accuracy order. Section 2 provides the mathematically tools used in the sequel and necessary for the reader to extend the covered techniques. Section 3 places those tools in the context of charged-particle beam optics; in particular linear beam optics is presented in terms of a Lie algebraic matrix representation. Section 4 presents numerical stepping techniques with particular emphasis on a third-order leapfrog method. Section 5 discusses the modeling of field imperfections with particular attention to the fringe fields of quadrupole focusing magnets. The direct computation of a third order transfer matrix for a fringe field is shown.

43 PARTICLE ACCELERATORS↗