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At least 109 records · Page 6

Accelerating magnonic simulations with the pseudospectral Landau-Lifshitz equation

The pseudospectral Landau-Lifshitz (PS-LL) model can describe atomic-scale magnetic exchange interactions within a continuum framework. This is achieved by employing a convolution kernel that models the nonlocal interaction in a grid-independent manner. Even though the PS-LL was originally introduced to address atomic exchange, any nonlocal kernel can be modeled. In the field of magnonics, the dipole field is fundamental to describe the dispersion relation of magnons, the quasiparticle representation of angular momentum. Because dipole-dipole interactions are long-range, numerical approaches typically rely on convolutions. Here, we demonstrate that the PS-LL model can be used to perform magnonic simulations with a single convolution kernel derived from analytical solutions. We demonstrate a twofold increase in computational speed compared with the full dipole calculation. This approach is valid insofar as the excitations are linear, which is typically the case for magnons. Our results have the potential to accelerate magnonic research, particularly for the inverse design method, where several simulations must be performed to achieve the desired outcome.

Mathematics and computing↗

Pseudospectral Landau-Lifshitz description of magnetization dynamics

Magnetic materials host a wealth of nonlinear dynamics, textures, and topological defects. This is possible due to the competition between strong nonlinearity and dispersion, which act at the atomic scale, as well as long-range interactions. However, these features are difficult to study analytically and numerically because of the vastly different temporal and spatial scales involved. Here, in this work, we present a pseudospectral approach for the Landau-Lifshitz equation that invokes energy and momentum conservation embodied in the magnon dispersion relation to accurately describe both atomic and continuum limits. Furthermore, this approach enables analytical study at every scale. We show the applicability of this model in both the continuum and atomic limit by investigating modulational instability and ultrafast evolution of magnetization due to transient grating, respectively, in a one-dimensional ferromagnetic chain with perpendicular magnetic anisotropy. This model provides the possibility of grid-independent multiscale numerical approaches that will enable the description of singularities within a single framework.

1-dimensional spin chains↗

A Brief Overview of Reactive Transport Codes Used in CO 2 Applications

Reactive transport modelling consists of computational and numerical models that describe the coupled physical, chemical, mechanical, and biological processes interacting with each other over a broad range of spatial and temporal scales. This report reviews some of the reactive transport codes available in the literature for carbon dioxide (CO 2 ) applications and can assist the scientific community with the applicability of each code to solve a specific problem. Approaches implemented in these codes can be categorized in three groups: (i) continuum-scale, (ii) pore-scale, and (iii) hybrid-scale approaches. Theoretical foundations, numerical implementations, and application examples using the models are described. In the continuum approach, flow and transport are formulated in terms of a representative control volume of the medium and coupled with geochemical reactions. The medium is characterized by bulk parameters such as porosity, permeability, or reactive surface area. In the pore-scale approach, each point of space in the pore network is occupied by either a fluid or solid phase. The pore-scale approach requires an exact knowledge of the spatial and temporal phase distribution. In the hybrid-scale approach, media are described by multiple characteristic length-scales, with some regions using a pore-scale approach while others used a continuum approach.

01 COAL, LIGNITE, AND PEAT↗

Multi-modal Approach to Modeling Creep Deformation in Nickel-base Superalloy

This study developed the multi-modal modeling approaches to elucidate the physical and overall mechanical properties of two complex alloy systems of Ni-based Superalloys, namely Haynes 282 and Inconel 740. The overall strategies employed systematically in different scales of modeling are based on the common structural framework of the multi phases that made up the Ni-based Superalloys, namely the matrix phase of the Gamma ($\gamma$) phase which is embedded with ordered Gamma prime ($\gamma$’) precipitates and decorated with the dispersions of mostly carbide precipitates. With this in mind, we had set up the modeling platforms to incorporate a wide range of scales, starting from electronic structures to the continuum level via the crystal plasticity model.

20 FOSSIL-FUELED POWER PLANTS↗

Multi-Scale Modeling of Liquid Phase Sintering Affected by Gravity: Preliminary Analysis

A multi-scale simulation concept taking into account impact of gravity on liquid phase sintering is described. The gravity influence can be included at both the micro- and macro-scales. At the micro-scale, the diffusion mass-transport is directionally modified in the framework of kinetic Monte-Carlo simulations to include the impact of gravity. The micro-scale simulations can provide the values of the constitutive parameters for macroscopic sintering simulations. At the macro-scale, we are attempting to embed a continuum model of sintering into a finite-element framework that includes the gravity forces and substrate friction. If successful, the finite elements analysis will enable predictions relevant to space-based processing, including size and shape and property predictions. Model experiments are underway to support the models via extraction of viscosity moduli versus composition, particle size, heating rate, temperature and time.

Olevsky, Eugene↗

Modelling of electrostatic ion-scale turbulence in divertor tokamaks with the gyrokinetic code $\mathrm{COGENT}$

Here, continuum gyrokinetic simulations of electrostatic ion scale turbulence are presented for the case of a diverted (single-null) tokamak geometry. The simulation model, implemented in the finite-volume code COGENT, solves the long-wavelength limit of the full-F gyrokinetic equation for ion species coupled to a vorticity equation for electrostatic potential variations, where a fluid model is used for an electron response. The model describes the ion scale ion temperature gradient (ITG) and resistive drift modes as well as neoclassical ion physics effects. Different turbulence regimes are observed depending on the plasma profiles, and the roles of a self-consistent background electric field and an X-point geometry are explored. In particular, increasing the pedestal density gradient and the corresponding radial electric field is demonstrated to suppress the ITG turbulence, whereas the same edge plasma background can still be destabilized by the resistive modes when the plasma resistivity is increased. The effects of X-point geometry are assessed by comparing cross-separatrix simulations with counterpart calculations performed for a toroidal annulus geometry. For the simulation parameters considered, similar global behaviour is observed in both cases, whereas strong local suppression of turbulence fluctuations is demonstrated near the X-point for the case of a single-null geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids

In this work, we introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical deformation and flow processes. The proposed framework utilizes a hypothesized coarse-graining methodology with manifold learning and surrogate-based optimization techniques. Coarse-grained high-dimensional data describing quantities of interest of the multiscale models are projected onto a nonlinear manifold whose geometric and topological structure is exploited for measuring behavioral discrepancies in the form of manifold distances. A surrogate model is constructed using Gaussian process regression to identify a mapping between stochastic parameters and distances. Derivative-free optimization is employed to adaptively identify a unique set of parameters of the upper-scale model capable of rapidly reproducing the system's behavior while maintaining consistency with coarse-grained atomic-level simulations. The proposed method is applied to learn the parameters of the shear transformation zone (STZ) theory of plasticity that describes plastic deformation in amorphous solids as well as coarse-graining parameters needed to translate between atomistic and continuum representations. We show that the methodology is able to successfully link coarse-grained microscale simulations to macroscale observables and achieve a high-level of parity between the models across scales.

36 MATERIALS SCIENCE↗

Comparative modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al

Many elementary deformation processes in metals involve the motion of dislocations. The planes of glide and specific processes dislocations prefer depend heavily on their atomic core structures. Atomistic simulations are desirable for dislocation modeling but their application to even sub-micron scale problems is in general computationally costly. Accordingly, continuum-based approaches, such as the phase-field microelasticity, phase-field dislocation dynamics (PFDD), generalized Peierls–Nabarro (GPN) models, and the concurrent atomistic–continuum (CAC) method, have attracted increasing attention in the field of dislocation modeling because they well represent both short-range cores interactions and long-range stress fields of dislocations. To better understand their similarities and differences, it is useful to compare these methods in the context of benchmark simulations and predictions. In this paper, we apply the CAC method and different PFDD variants – one of them is equivalent to a GPN model – to simulate an extended (i.e., dissociated) dislocation in Al with initially pure edge or pure screw character in terms of the disregistry. CAC and discrete forms of PFDD are also employed to calculate the Peierls stress. By conducting comprehensive convergence studies, we quantify the dependence of these measures on time/grid resolution and simulation cell size. Several important but often overlooked differences between PFDD/GPN variants are clarified. In conclusion, our work sheds light on the advantages and limitations of each method, as well as the path towards enabling them to effectively model complex dislocation processes at larger length scales.

36 MATERIALS SCIENCE↗

Seamlessly joining length scales: From atomistic thermal graphs to anisotropic continuum conductivity

Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified and homogenized conductivities. Here, we bridge atomistic and continuum descriptions by building finite element (FE) models directly from the site-projected thermal conductivity (SPTC), an atomic-level decomposition of the Green–Kubo thermal conductivity. We introduce a toolkit, the “Simulator Collection for Atomic-to-Continuum Scales (SCACS)”, which uses a graph neural network to predict SPTC on large atomic structures, coarse-grains these fields into anisotropic conductivity tensors, and embeds them into the heat-flow FE equation with a customized, anisotropy-aware adaptive mesh refinement scheme. Applied to silicon nanostructures, the resulting FE models act as representative volume elements, reproduce bulk conductivities, and capture interfacial and defect-driven anisotropy while maintaining thermodynamic consistency. Additionally, SCACS predicts experimental conductance trends and fields. This work demonstrates a general route for transferring atomistic transport information into device-scale thermal simulations with physics-based approximations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Statistical Approach for the Concurrent Coupling of Molecular Dynamics and Finite Element Methods

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, increasing the size of the MD domain quickly presents intractable computational demands. A robust approach to surmount this computational limitation has been to unite continuum modeling procedures such as the finite element method (FEM) with MD analyses thereby reducing the region of atomic scale refinement. The challenging problem is to seamlessly connect the two inherently different simulation techniques at their interface. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the typical boundary value problem used to define a coupled domain. The method uses statistical averaging of the atomistic MD domain to provide displacement interface boundary conditions to the surrounding continuum FEM region, which, in return, generates interface reaction forces applied as piecewise constant traction boundary conditions to the MD domain. The two systems are computationally disconnected and communicate only through a continuous update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM) as opposed to a direct coupling method where interface atoms and FEM nodes are individually related. The methodology is inherently applicable to three-dimensional domains, avoids discretization of the continuum model down to atomic scales, and permits arbitrary temperatures to be applied.

Saether, E.↗

Approaches for the Simulation of Coupled Processes in Evolving Fractured Porous Media Enabled by Exascale Computing

Models have historically represented fractured porous media with continuum descriptions that characterize the media using bulk parameters. The impact of small-scale features is not captured in these models, although they may be controlling the performance of subsurface applications. Pore-scale models can simulate processes in small-scale features by representing the pore space geometry explicitly but are computationally expensive for large domains. The alternative multiscale approach entails the combination of pore-scale and continuum-scale descriptions in a single framework. We use Chombo-Crunch, a computational capability that discretizes complex geometries with an adaptive, embedded boundary method to contrast these two approaches. Chombo-Crunch takes advantage of recent computational performance and memory bandwidth improvements resulting from the emergence of exascale computing resources. These combined improvements enable the efficient simulation of reactive transport in fractured media with a high degree of fidelity and the ability to capture the control small-scale processes exert on the overall medium evolution.

42 ENGINEERING↗

Multi-Scale Modeling of a Graphite-Epoxy-Nanotube System

A multi-scale method is utilized to determine some of the constitutive properties of a three component graphite-epoxy-nanotube system. This system is of interest because carbon nanotubes have been proposed as stiffening and toughening agents in the interlaminar regions of carbon fiber/epoxy laminates. The multi-scale method uses molecular dynamics simulation and equivalent-continuum modeling to compute three of the elastic constants of the graphite-epoxy-nanotube system: C11, C22, and C33. The 1-direction is along the nanotube axis, and the graphene sheets lie in the 1-2 plane. It was found that the C11 is only 4% larger than the C22. The nanotube therefore does have a small, but positive effect on the constitutive properties in the interlaminar region.

Frankland, S. J. V.↗

Computational Materials Research

Computational Materials aims to model and predict thermodynamic, mechanical, and transport properties of polymer matrix composites. This workshop, the second coordinated by NASA Langley, reports progress in measurements and modeling at a number of length scales: atomic, molecular, nano, and continuum. Assembled here are presentations on quantum calculations for force field development, molecular mechanics of interfaces, molecular weight effects on mechanical properties, molecular dynamics applied to poling of polymers for electrets, Monte Carlo simulation of aromatic thermoplastics, thermal pressure coefficients of liquids, ultrasonic elastic constants, group additivity predictions, bulk constitutive models, and viscoplasticity characterization.

Hinkley, Jeffrey A.↗

On the Fidelity of Computational Models for the Flow of Milled Loblolly Pine: A Benchmark Study on Continuum-Mechanics Models and Discrete-Particle Models

The upstream of bioenergy industry has suffered from unreliable operations of granular biomass feedstocks in handling equipment. Computational modeling, including continuum-mechanics models and discrete-particle models, offers insightful understandings and predictive capabilities on the flow of milled biomass and can assist equipment design and optimization. This paper presents a benchmark study on the fidelity of the continuum and discrete modeling approaches for predicting granular biomass flow. We first introduce the constitutive law of the continuum-mechanics model and the contact law of the coarse-grained discrete-particle model, with model parameters calibrated against laboratory characterization tests of the milled loblolly pine. Three classical granular material flow systems (i.e., a lab-scale rotating drum, a pilot-scale hopper, and a full-scale inclined plane) are then simulated using the two models with the same initial and boundary conditions as the physical experiments. The close agreement of the numerical predictions with the experimental measurements on the hopper mass flow rate, the hopper critical outlet width, the material stopping thickness on the inclined plane, and the dynamic angle of repose, clearly indicates that the two methods can capture the critical flow behavior of granular biomass. The qualitative comparison shows that the continuum-mechanics model outperforms in parameterization of materials and wall friction, and large-scale systems, while the discrete-particle model is more preferred for discontinuous flow systems at smaller scales. Industry stakeholders can use these findings as guidance for choosing appropriate numerical tools to model biomass material flow in part of the optimization of material handling equipment in biorefineries.

Jin, Wencheng↗

Scale translation yields insights into gas adsorption under nanoconfinement

This work describes a scale-translating simulation framework to investigate gas adsorption behavior in nanoconfined pores. The framework combines molecular simulations (MSs), equation of state (EoS), and lattice Boltzmann (LB) simulations. MSs reveal the physics of methane adsorption in nano-sized pores, where input values of fugacity coefficients are optimized based on EoS predictions. Then, an LB free-energy model, which incorporates a viral EoS, upscales intermolecular forces and estimates adsorption behavior via a proposed fluid–wall interaction model. Armed with the values of the LB interaction parameter as a function of pressure, the LB model is used to predict fluid behavior in irregular nanopores, and the results are validated against reference MS data. The LB model is then used to study adsorption behavior at a continuum scale in representative organic shale nanopores based on finely characterized Vaca Muerta shale samples. Furthermore, the results show that methane adsorption could significantly increase contained fluids by 10%–25% in pores smaller than 20 nm. However, in larger pores (40 nm to 90 nm), adsorption's impact diminishes to 2%–3%, suggesting sorption's negligible role beyond a 40 nm pore size.

74 ATOMIC AND MOLECULAR PHYSICS↗

A micromorphic filter for determining stress and deformation measures from direct numerical simulations of lower length scale behavior

A micromorphic filter is presented for the extraction of stress and deformation measures from underlying direct numerical simulation (DNS) of microstructural mechanical response. The filter is consistent with the micromorphic continuum theory of Eringen and Suhubi (1964), and allows the interrogation of a DNS to generate higher order constitutive models. The filter adopts aspects of the overlap coupling techniques for atomistic-continuum scale-bridging in order to update the nodal degrees of freedom of the finite-element-based filter. Here, two methods for the extraction of quantities of interest from the underlying DNS are presented. The first is a least squares fitting technique which is appropriate for finite-element-style macro-scale domains, and the second is a variationally based approach which generalizes the method to any macro-scale domain which has a variational form. No restrictions on the form of the micro-scale simulation are inherent to the approach, provided that the required quantities (stress, position, etc.) can be provided. The filter is applied to a simple homogeneous medium undergoing homogeneous deformation to demonstrate the recovery of a classical continuum response, what we call the null case. We then apply the framework to the same homogeneous medium with a central and edge penny-shaped crack to show micromorphic effects. We demonstrate that varying the size of the filter causes the micromorphic behaviors to arise and then dissipate as the filter becomes smaller than the crack's length scale. Additionally we show the effect of filter size on a chiral element network along with a plate perforated with evenly spaced and perturbed holes through the thickness. The micromorphic effects are shown to be present for the chiral elements under any loading but become most pronounced when a single element is located within each averaging domain. Micromorphic effects become pronounced for the plate upon the onset of localization.

97 MATHEMATICS AND COMPUTING↗

Modeling the dynamic response of rock masses with multiple compliant fluid saturated joint sets—Part I: Mesoscale simulations

Recently a mesoscale model was developed that includes thermomechanically consistent constitutive equations with dissipation due to porous compaction, inelastic distortional deformation rate, and slipping on persistent dry joint surfaces. In this Part I of a two-part paper, we describe enhancements of the mesoscale model which include: normal compliance with hysteresis, non-persistent joints with finite area, joint sets with angular deviation, and the weakening effect of fluid pressure in the joints. Examples study the influences of these effects on average strength. These computationally expensive simulations are used to inspire functional forms in a continuum model, described in Part II, which is needed for large scale simulations of real applications.

42 ENGINEERING↗