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Generalized Multiscale Inversion for Heterogeneous Problems

In this work, we propose a generalized multiscale inversion algorithm for heterogeneous problems that aims at solving an inverse problem on a computational coarse grid. Previous inversion techniques for multiscale problems seek a coarse-grid medium properties, e.g., permeability and conductivity, and by doing so, they assume that there exists a homogenized representation of the underlying fine-scale permeability field on a coarse grid. Generally such assumptions do not hold for highly heterogeneous fields, e.g., fracture media or channelized fields, where the width of channels are very small compared to the scale of coarse grids. In these cases, grid refinement can lead to many degrees of freedom, and thus numerically unattractive to apply. The proposed algorithm is based on the Generalized Multiscale Finite Element Method (GMsFEM), which uses local spectral problems to identify non-localized features, i.e., channels (high-conductivity inclusions that connect the boundaries of the coarse-grid block). The inclusion of these features in the coarse space enables one to achieve a good accuracy. The approach is valid under the assumption that the solution can be well represented in a reduced-dimensional space spanned by multiscale basis functions. In practice, these basis functions are non-observable as we do not identify the fine-scale features of the permeability field. Our inversion algorithm finds the discretization parameters of the resulting system on the coarse grid. By doing so, we identify the appropriate coarse-grid parameters representing the permeability field instead of fine-grid permeability field. We illustrate the potential of the approach by numerical results for fractured media.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Variational multiscale element-free Galerkin method combined with the moving Kriging interpolation for solving some partial differential equations with discontinuous solutions

Solving partial differential equations with discontinuous solutions is an important challenging problem in numerical analysis. To this end, there are some methods such as finite volume method, discontinuous Galerkin approach and particle technique that are able to solve these problems. In the current paper, the moving Kriging element-free Galerkin method has been combined with the variational multiscale algorithm to obtain acceptable and high-resolution solutions. For testing this technique, we select some PDEs with discontinuous solution such as Burgers’, Sod’s shock tube, advection–reaction–diffusion, Kuramoto–Sivashinsky, Boussinesq and shallow water equations. First, we obtain a time-discrete scheme by approximating time derivative via finite difference technique. Then we introduce the moving Kriging interpolation and also obtain their shape functions. We use the element-free Galerkin method for approximating the spatial derivatives. This method uses a weak form of the considered equation that is similar to the finite element method with the difference that in the classical element-free Galerkin method test and trial functions are moving least squares approximation (MLS) shape functions. Since the shape functions of moving least squares (MLS) approximation do not have Kronecker delta property, we cannot implement the essential boundary condition, directly. Thus, we employ the shape functions of moving Kriging interpolation and radial point interpolation technique which have the mentioned property. Also, in the element-free Galekin method, we do not use any triangular, quadrangular or other type of meshes. The element-free Galerkin method is a global method while finite element method is a local one. This technique employs a background mesh for integration which makes it different from the truly mesh procedures. Several test problems are solved and numerical simulations are reported which confirm the efficiency of the proposed schemes.

97 MATHEMATICS AND COMPUTING↗

Multiscale Universal Interface: A concurrent framework for coupling heterogeneous solvers

Graphical abstract: - Abstract: Concurrently coupled numerical simulations using heterogeneous solvers are powerful tools for modeling multiscale phenomena. However, major modifications to existing codes are often required to enable such simulations, posing significant difficulties in practice. In this paper we present a C++ library, i.e. the Multiscale Universal Interface (MUI), which is capable of facilitating the coupling effort for a wide range of multiscale simulations. The library adopts a header-only form with minimal external dependency and hence can be easily dropped into existing codes. A data sampler concept is introduced, combined with a hybrid dynamic/static typing mechanism, to create an easily customizable framework for solver-independent data interpretation. The library integrates MPI MPMD support and an asynchronous communication protocol to handle inter-solver information exchange irrespective of the solvers' own MPI awareness. Template metaprogramming is heavily employed to simultaneously improve runtime performance and code flexibility. We validated the library by solving three different multiscale problems, which also serve to demonstrate the flexibility of the framework in handling heterogeneous models and solvers. In the first example, a Couette flow was simulated using two concurrently coupled Smoothed Particle Hydrodynamics (SPH) simulations of different spatial resolutions. In the second example, we coupled the deterministic SPH method with the stochastic Dissipative Particle Dynamics (DPD) method to study the effect of surface grafting on the hydrodynamics properties on the surface. In the third example, we consider conjugate heat transfer between a solid domain and a fluid domain by coupling the particle-based energy-conserving DPD (eDPD) method with the Finite Element Method (FEM)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Synchronous and Concurrent Multidomain Computing Method for Cloud Computing Platforms

We present a numerical method for synchronous and concurrent solution of transient elastodynamics problem where the computational domain is divided into subdomains that may reside on separate computational platforms. Here, this work employs the variational multiscale discontinuous Galerkin (VMDG) method to develop interdomain transmission conditions for transient problems. The fine-scale modeling concept leads to variationally consistent coupling terms at the common interfaces. The method admits a large class of time discretization schemes, and decoupling of the solution for each subdomain is achieved by selecting any explicit algorithm. Numerical tests with a manufactured solution problem show optimal convergence rates. The energy history in a free vibration problem is in agreement with that of the solution from a monolithic computational domain.

97 MATHEMATICS AND COMPUTING↗

Relativistic Hydrodynamics with Wavelets

Methods to solve the relativistic hydrodynamic equations are important in a large number of astrophysical simulations, which may be very dynamic and involve multiscale features. This requires computational methods that are highly adaptive and capable of automatically resolving numerous localized features and instabilities that emerge across the computational domain and over many temporal scales. While this has been historically accomplished with adaptive-mesh-refinement-based methods, alternatives using wavelet bases and the wavelet transformation have recently achieved significant success in adaptive representation for advanced engineering applications. The current work presents a new method, extending the wavelet adaptive multiresolution representation method, for the integration of the relativistic hydrodynamic equations using iterated interpolating wavelets and introduces a highly adaptive implementation for multidimensional simulation. We note the wavelet coefficients provide a direct measure of the local approximation error for the solution and place collocation points that naturally adapt to the fluid flow while providing good conservation of fluid quantities. The resulting implementation, OAHU , is applied to a series of demanding 1D and 2D problems that explore high Lorentz factor outflows and the formation of several instabilities, including the Kelvin–Helmholtz instability and the Rayleigh–Taylor instability.

79 ASTRONOMY AND ASTROPHYSICS↗

Evaluation of Turbulence and Dispersion in Multiscale Atmospheric Simulations over Complex Urban Terrain during the Joint Urban 2003 Field Campaign

Abstract This paper evaluates the representation of turbulence and its effect on transport and dispersion within multiscale and microscale-only simulations in an urban environment. These simulations, run using the Weather Research and Forecasting Model with the addition of an immersed boundary method, predict transport and mixing during a controlled tracer release from the Joint Urban 2003 field campaign in Oklahoma City, Oklahoma. This work extends the results of a recent study through analysis of turbulence kinetic energy and turbulence spectra and their role in accurately simulating wind speed, direction, and tracer concentration. The significance and role of surface heat fluxes and use of the cell perturbation method in the numerical simulation setup are also examined. Our previous study detailed the model development necessary for our multiscale simulations, examined model skill at predicting wind speeds and tracer concentrations, and demonstrated that dynamic downscaling from mesoscale to microscale through a sequence of nested simulations can improve predictions of transport and dispersion relative to a microscale-only simulation forced by idealized meteorology. Here, predictions are compared with observations to assess qualitative agreement and statistical model skill at predicting wind speed, wind direction, tracer concentration, and turbulent kinetic energy at locations throughout the city. We also investigate the scale distribution of turbulence and the associated impact on model skill, particularly for predictions of transport and dispersion. Our results show that downscaled large-scale turbulence, which is unique to the multiscale simulations, significantly improves predictions of tracer concentrations in this complex urban environment. Significance Statement Simulations of atmospheric transport and mixing in urban environments have many applications, including pollution modeling for urban planning or informing emergency response following a hazardous release. These applications include phenomena with spatial scales spanning from millimeters to kilometers. Most simulations resolve flow only within the urban area of interest, omitting larger scales of turbulence and regional influences. This study examines a method that resolves both the small and large-scale flow features. We evaluate simulation accuracy by comparing predictions with observations from an experiment involving the release of a tracer gas in Oklahoma City, Oklahoma, with emphasis on correctly modeling turbulent fluctuations. Our results demonstrate the importance of resolving large-scale flow features when predicting transport and dispersion in urban environments.

42 ENGINEERING↗

Dynamic Multiscale Averaging (DMA) of Turbulent Flow

A new approach called dynamic multiscale averaging (DMA) for computing the effects of turbulent flow is described. The new method encompasses multiple applications of temporal and spatial averaging, that is, multiscale operations. Initially, a direct numerical simulation (DNS) is performed for a relatively short time; it is envisioned that this short time should be long enough to capture several fluctuating time periods of the smallest scales. The flow field variables are subject to running time averaging during the DNS. After the relatively short time, the time-averaged variables are volume averaged onto a coarser grid. Both time and volume averaging of the describing equations generate correlations in the averaged equations. These correlations are computed from the flow field and added as source terms to the computation on the next coarser mesh. They represent coupling between the two adjacent scales. Since they are computed directly from first principles, there is no modeling involved. However, there is approximation involved in the coupling correlations as the flow field has been computed for only a relatively short time. After the time and spatial averaging operations are applied at a given stage, new computations are performed on the next coarser mesh using a larger time step. The process continues until the coarsest scale needed is reached. New correlations are created for each averaging procedure. The number of averaging operations needed is expected to be problem dependent. The new DMA approach is applied to a relatively low Reynolds number flow in a square duct segment. Time-averaged stream-wise velocity and vorticity contours from the DMA approach appear to be very similar to a full DNS for a similar flow reported in the literature. Expected symmetry for the final results is produced for the DMA method. The results obtained indicate that DMA holds significant potential in being able to accurately compute turbulent flow without modeling for practical engineering applications.

97 MATHEMATICS AND COMPUTING↗

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

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

97 MATHEMATICS AND COMPUTING↗

Machine-Learning-Based Multiscale Methods for 3D Modelling of Granular Materials by Incorporating History-Dependent State Variables

Over the past decades, the prevalence of machine learning (ML) methods has made the development of ML-based constitutive models for granular materials undoubtedly a popular subject. Numerous studies have been made to feature the loading path or history-dependent stress-strain response of granular media using neural networks. In this work, a novel finite element method (FEM)–ML multiscale approach was developed by incorporating internal variables to improve the simulation accuracy of 3D history-dependent granular materials for the first time. To this end, a surrogate constitutive model based on the single-step-based multi-layer perceptron (MLP) neural network was used to replace representative volume element (RVE) simulations conducted by the discrete element method (DEM) in the multiscale FEM–DEM approach. Although the prediction principle of the MLP aligns with the FEM algorithm, artificially added internal variables are required to differentiate the loading history. To address this issue, history variables associated with the Frobenius norm are proposed to be fed into the MLP coupled with the strain tensor to extract the history-dependent behaviour of granular assemblies. The developed FEM–ML approach was demonstrated in 3D conventional triaxial compression (CTC) simulations. Compared to the multiscale FEM–DEM approach, the proposed FEM–ML method exhibits a significantly improved computational efficiency.

granular materials↗

Localized harmonic characteristic basis functions for multiscale finite element methods

We solve elliptic systems of equations posed on highly heterogeneous materials. Examples of this class of problems are composite structures and geological processes. We focus on a model problem which is a second-order elliptic equation with discontinuous coefficients. These coefficients represent the conductivity of a composite material. We assume a background with a low conductivity that contains inclusions with different thermal properties. Under this scenario, we design a multiscale finite element method to efficiently approximate solutions. The method is based on an asymptotic expansion of the solution in terms of the ratio between the conductivities. The resulting method constructs (locally) finite element basis functions (one for each inclusion). These bases generate the multiscale finite element space where the approximation of the solution is computed. Numerical experiments show the good performance of the proposed methodology.

97 MATHEMATICS AND COMPUTING↗

Mesoscale to Microscale Simulations over Complex Terrain with the Immersed Boundary Method in the Weather Research and Forecasting Model

Improvements to the Weather Research and Forecasting (WRF) Model are made to enable multiscale simulations over highly complex terrain with dynamically downscaled boundary conditions from the mesoscale to the microscale. Over steep terrain, the WRF Model develops numerical errors that are due to grid deformation of the terrain-following coordinates. An alternative coordinate system, the immersed boundary method (IBM), has been implemented into WRF, allowing for simulations over highly complex terrain; however, the new coordinate system precluded nesting within mesoscale simulations using WRF’s native terrain-following coordinates. Here, the immersed boundary method and WRF’s grid-nesting framework are modified to seamlessly work together. This improved framework for the first time allows for large-eddy simulation over complex (urban) terrain with IBM to be nested within a typical mesoscale WRF simulation. Simulations of the Joint Urban 2003 field campaign in Oklahoma City, Oklahoma, are performed using a multiscale five-domain nested configuration, spanning horizontal grid resolutions from 6 km to 2 m. These are compared with microscale-only simulations with idealized lateral boundary conditions and with observations of wind speed/direction and SF 6 concentrations from a controlled release from intensive observation period 3. The multiscale simulation, which is configured independent of local observations, shows similar model skill predicting wind speed/direction and improved skill predicting SF 6 concentrations when compared with the idealized simulations, which require use of observations to set mean flow conditions. Use of this improved multiscale framework shows promise for enabling large-eddy simulation over highly complex terrain with dynamically downscaled boundary conditions from mesoscale models.

42 ENGINEERING↗

Evaluation of kriging based surrogate models constructed from mesoscale computations of shock interaction with particles

Macro-scale computations of shocked particulate flows require closure laws that model the exchange of momentum/energy between the fluid and particle phases. Closure laws are constructed in this work in the form of surrogate models derived from highly resolved mesoscale computations of shock-particle interactions. The mesoscale computations are performed to calculate the drag force on a cluster of particles for different values of Mach Number and particle volume fraction. Two Kriging-based methods, viz. the Dynamic Kriging Method (DKG) and the Modified Bayesian Kriging Method (MBKG) are evaluated for their ability to construct surrogate models with sparse data; i.e. using the least number of mesoscale simulations. It is shown that if the input data is noise-free, the DKG method converges monotonically; convergence is less robust in the presence of noise. The MBKG method converges monotonically even with noisy input data and is therefore more suitable for surrogate model construction from numerical experiments. This work is the first step towards a full multiscale modeling of interaction of shocked particle laden flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An isogeometric variational multiscale method for large-eddy simulation of coupled multi-ion transport in turbulent flow

Highlights: •We present a computational method for coupled multi-ion transport in turbulent flow. •The underlying formulation is a variational multiscale finite element method. •It is combined with the isogeometric concept for electrochemical systems. •Coupled multi-ion transport in fully turbulent Taylor–Couette flow is simulated. •This example is an important model problem for rotating cylinder electrodes. -- Abstract: Electrochemical processes, such as electroplating of large items in galvanic baths, are often coupled to turbulent flow. In this study, we propose an isogeometric residual-based variational multiscale finite element method for multi-ion transport in dilute electrolyte solutions under turbulent flow conditions. In other words, this means that the concepts of isogeometric discretization and variational multiscale methods are successfully combined for developing a method capable of simulating the challenging problem of coupled multi-ion transport in turbulent flow. We present a comprehensive three-dimensional computational method taking into account, among others, coupled convection–diffusion-migration equations subject to an electroneutrality constraint in combination with phenomenological electrode-kinetics modeling. The electrochemical subproblem is one-way coupled to turbulent incompressible flow via convection. Ionic mass transfer in turbulent Taylor–Couette flow is investigated, representing an important model problem for rotating-cylinder-electrode configurations. Multi-ion transport as considered here is an example for mass transport at high Schmidt number (Sc=1389). An isogeometric discretization is especially advantageous for the present problem, since (i) curved boundaries can be represented exactly, and (ii) it has been proven to provide very accurate solutions for flow quantities when being applied in combination with residual-based variational multiscale modeling. We demonstrate that the method is robust and provides results which are in good agreement with direct numerical simulation results as well as empirical mass-transfer correlations reported in literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Automated and Accelerated Continuum Model Development for Electrochemical Systems (Abbreviated Report)

Despite the availability of computational resources and advancements in numerical computing capabilities, the multiscale models core to understanding, predicting the behaviors of, and designing energy and environmental systems involving porous media are still 1.) developed through by-hand derivations and 2.) limited by many methodological assumptions employed during model derivation. As a result, the advancement of effective media models for engineering DOE mission-critical systems (e.g., batteries, flow batteries, electrolyzers, geothermal systems, subsurface chemical storage systems, etc.) is slow (i.e., it takes years for models to traverse from stages of “development” to “practical utilization”), hindering our ability to effectively optimize such systems and stay at the cutting-edge of the energy frontier. In this work, we aimed to address these limitations by 1.) automating and accelerating multiscale model derivation via symbolic computing and 2.) develop a novel multiscale modeling methodology for flow and transport through porous media that avoids the typical assumptions hindering previous models. As a result of our efforts, we 1.) developed a hybrid symbolic-numeric code called Fouriera for fully-automating the implementation of multiphysical and phase-field models via the Fourier spectral method for materials science research, and 2.) advanced a multiscale modeling methodology called The Method of Finite Averages that rigorously predicts the behaviors of flow and transport through heterogeneous porous media under the influence of non-local effects and strong advection. Ultimately, these deliverables provide strong foundations from which further efforts can advance multiscale modeling tools and capabilities that do not intrinsically rely on 1.) the speed and mathematical capabilities of humans, nor 2.) the methodological assumptions limiting current models.

36 MATERIALS SCIENCE↗

Hybrid PN-SN Calculations with SAAF for the Multiscale Transport Capability in Rattlesnake

Two interface conditions, the Lagrange multiplier method and the upwinding method, for hybrid \pn-\sn calculations is proposed for the self-adjoint angular flux (SAAF) formulation of the transport equation using the continuous finite element method (FEM) for spatial discretization. These interface conditions are implemented in Rattlesnake, the radiation transport application built on MOOSE, for the on-going multiscale transport simulation effort at INL. For smoothing the solution at the interface for the Lagrange multiplier method, a method based on \sn Lagrange interpolation on the sphere is proposed. Numerical results indicate that the interface conditions give the expected convergence.

97 MATHEMATICS AND COMPUTING↗

NWChem: Quantum Chemistry Simulations at Scale

Methods based on quantum mechanics equations have been developed since the 1930's with the purpose of accurately studying the electronic structure of molecules. However, it is only during the last two decades that intense development of new computational algorithms has opened the possibility of performing accurate simulations of challenging molecular processes with high-order many-body methods. A wealth of evidence indicates that the proper inclusion of instantaneous interactions between electrons (or the so-called electron correlation effects) is indispensable for the accurate characterization of chemical reactivity, molecular properties, and interactions of light with matter. The availability of reliable methods for benchmarking of medium-size molecular systems provides also a unique chance to propagate high-level accuracy across spatial scales through the multiscale methodologies. Some of these methods have potential to utilize computational resources in an effi*cient way since they are characterized by high numerical complexity and appropriate level of data granularity, which can be effi*ciently distributed over multi-processor architectures. The broad spectrum of coupled cluster (CC) methods falls into this class of methodologies. Several recent CC implementations clearly demonstrated the scalability of CC formalisms on architectures composed of hundreds thousand computational cores. In this context NWChem provides a collection of Tensor Contraction Engine (TCE) generated parallel implementations of various coupled cluster methods capable of taking advantage of many thousand of cores on leadership class parallel architectures.

chemistry↗

Multiscale formulation of frictional contact mechanics at the pore scale

Direct numerical simulation (DNS) yields the highest fidelity predictions of mechanical deformation at the pore scale, but is prohibitively expensive for analyzing large or many samples. Discrete element methods (DEM) are an efficient alternative, but are limited to granular media and incapable of estimating or controlling prediction errors. We present a pore-level multiscale method (PLMM) that approximates DNS efficiently and with controllable accuracy. We focus on the linear elastic response of a consolidated geologic porous medium with arbitrary microstructure, heterogeneous mineralogy, containing cracks or defects. PLMM decomposes the solid phase into non-overlapping subdomains, on which local basis functions are constructed. The bases are then coupled with a global interface problem that accounts for slip or stick contact conditions between the subdomains. PLMM produces an initial, but accurate, approximation to DNS that can be iteratively improved. It is amenable to parallelism and allows for different mesh, models, and physics in each subdomain. An algebraic interpretation of PLMM as a preconditioner is also presented to allow non-intrusive implementation into existing solvers. Lastly, this work extends previous developments of PLMM in fluid dynamics to solid mechanics and enables future extensions towards modeling coupled flow and mechanics problems.

42 ENGINEERING↗

Investigation of flow regimes in arc plasma–gas interactions using a two-temperature arc in crossflow model

The perpendicular impingement of a gas stream on an electric arc, a configuration known as the arc in crossflow, is of primary relevance in the study of plasma-gas interactions, as well as in industrial applications such as circuit breakers and wire-arc spraying. The flow dynamics in the arc in crossflow are the result of coupled fluid-thermal-electromagnetic phenomena accompanied by large property gradients, which can produce significant deviations from Local Thermodynamic Equilibrium (LTE) among electrons and gas species. These characteristics can lead to the establishment of distinct flow regimes depending on the relative values of the controlling parameters of the system, such as inflow velocity, arc current, and inter-electrode spacing. A two-temperature non-LTE (NLTE) model is used to investigate the arc dynamics and the establishment of flow regimes in the arc in crossflow. The plasma flow model is implemented within a nonlinear Variational Multiscale (VMS) numerical discretization approach that is less dissipative, and hence better suited to capture unstable behavior, than traditional VMS methods commonly used in computational fluid dynamics simulations. The Reynolds and the Enthalpy dimensionless numbers, characterizing the relative flow strength and arc strength, respectively, are chosen as the controlling parameters of the system. Simulation results reveal the onset of dynamic behavior and the establishment of steady, periodic, quasi-periodic, and chaotic or potentially turbulent, regimes, as identified by distinct spatiotemporal fluctuations. The computational findings reveal the role of increasing the relative arc strength on enhancing flow stability by delaying the growth of fluctuating and unstable flow behavior.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗