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See detailAn a posteriori error estimator for the spectral fractional power of the Laplacian
Bulle, Raphael; Barrera, Olga; Bordas, Stéphane UL et al

Scientific Conference (2023, June 06)

Fractional powers of the Laplacian operator are important tools in the modeling and study of non-local phenomena. Several numerical challenges arise from the discretization of these operators due to their ... [more ▼]

Fractional powers of the Laplacian operator are important tools in the modeling and study of non-local phenomena. Several numerical challenges arise from the discretization of these operators due to their non-local nature. For example, a direct discretization via finite element methods can lead to dense and possibly large linear systems. One way to circumvent this density is by using a rational scheme combined with a finite element method. In this talk we describe a novel local a posteriori estimator for the finite element discretization error measured in the L2 norm that can be used to perform adaptive mesh refinement. This estimator is adapted from the strategy introduced by Bank and Weiser and can be used with any rational approx- imation scheme such as best uniform rational approximations or schemes based on the Dunford–Taylor formula. Especially, our estimator preserves the locality and robustness of the Bank–Weiser estimator and preserves the parallel nature of rational approximations. In addition, oour method can be combined with an estimator for the rational approximation error to obtain a more complete description of the discretization errors. Finally, we use an implementation in the FEniCSx finite element software to demonstrate the performances of our method on several numerical experiments including three–dimensional prob- lems. [less ▲]

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See detailAssessing the performance of the FEniCS Project on Graviton3
Habera, Michal UL; Hale, Jack UL

Presentation (2023, June 06)

We assess the performance of the FEniCS Project finite element solver on AWS Graviton3 instances, including compiler auto-vectorisation and MPI runs. Our results show that Graviton3 is competitive or ... [more ▼]

We assess the performance of the FEniCS Project finite element solver on AWS Graviton3 instances, including compiler auto-vectorisation and MPI runs. Our results show that Graviton3 is competitive or better performing for than state-of-the-art x86-64 HPC systems for various standard finite element methods. [less ▲]

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See detailThermodynamic integration via Replica Exchange Hamiltonian Monte Carlo for faster sampling and model comparison
Mingo Ndiwago, Damian UL; Nijzink, Remko; Ley, Christophe UL et al

Scientific Conference (2023, April 24)

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See detailHierarchical a posteriori error estimation of Bank-Weiser type in the FEniCS Project
Bulle, Raphaël UL; Hale, Jack UL; Lozinski, Alexei et al

in Computers and Mathematics with Applications (2023), 131

In the seminal paper of Bank and Weiser [Math. Comp., 44 (1985), pp.283-301] a new a posteriori estimator was introduced. This estimator requires the solution of a local Neumann problem on every cell of ... [more ▼]

In the seminal paper of Bank and Weiser [Math. Comp., 44 (1985), pp.283-301] a new a posteriori estimator was introduced. This estimator requires the solution of a local Neumann problem on every cell of the finite element mesh. Despite the promise of Bank-Weiser type estimators, namely locality, computational efficiency, and asymptotic sharpness, they have seen little use in practical computational problems. The focus of this contribution is to describe a novel implementation of hierarchical estimators of the Bank-Weiser type in a modern high-level finite element software with automatic code generation capabilities. We show how to use the estimator to drive (goal-oriented) adaptive mesh refinement and to mixed approximations of the nearly-incompressible elasticity problems. We provide comparisons with various other used estimators. An open-source implementation based on the FEniCS Project finite element software is provided as supplementary material. [less ▲]

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See detailTowards assimilating SAR data into an anisotropic model of an underground aquifer
Salehian Ghamsari, Sona UL; van Dam, Tonie UL; Hale, Jack UL

Scientific Conference (2023)

In this study, we aim to shed light on the feasibility of assimilating synthetic aperture radar (SAR) data into a partial differential equation-based model of a poroelastic homogeneous aquifer with ... [more ▼]

In this study, we aim to shed light on the feasibility of assimilating synthetic aperture radar (SAR) data into a partial differential equation-based model of a poroelastic homogeneous aquifer with anisotropic hydraulic conductivity (AHC). Although other authors [1] have considered the problem of assimilating SAR data into a poroelastic model that uses an inhomogeneous isotropic random field model for hydraulic conductivity, to the best of our knowledge, our study is the first to consider assimilating SAR data into a poroelastic model with AHC. Our study is inspired by the work of [2] where an aquifer test is performed on the Anderson Junction aquifer in southwestern Utah. Due to the inherent preferential direction of the fractured sandstone at the Anderson Junction site, the ratio of hydraulic conductivity along the principal axes can be on the order of 24 to 1. We build an anisotropically conductive poroelastic finite element model of the Anderson Junction site that can predict the coupled fluid flow and mechanical displacements. Our results show that the effective elastic response of the aquifer on the Earth’s surface has an anisotropic nature driven by the underlying anisotropy in the fluid problem, even when the elasticity problem is assumed to be isotropic. We interpret these results in the context of using SAR data to improve the characterization of aquifer systems, like the Anderson Junction site, with strongly anisotropic behavior. The Doctoral Training Unit Data-driven computational modelling and applications (DRIVEN) is funded by the Luxembourg National Research Fund under the PRIDE programme (PRIDE17/12252781). [1] Amal Alghamdi. Bayesian inverse problems for quasi-static poroelasticity with application to ground water aquifer characterization from geodetic data. PhD thesis, 2020. https://repositories.lib.utexas.edu/handle/2152/86231. [2] Victor M. Heilweil and Paul A. Hsieh. Determining Anisotropic Transmissivity Using a Simplified Papadopulos Method. Groundwater, 44(5):749–753, 2006. 10.1111/j.1745-6584.2006.00210.x [less ▲]

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See detailMelt Instability Identification Using Unsupervised Machine Learning Algorithms
Gansen, Alex; Hennicker, Julian; Sill, Clemens et al

in Macromolecular Materials and Engineering (2023)

In industrial extrusion processes, increasing shear rates can lead to higher production rates. However, at high shear rates, extruded polymers and polymer compounds often exhibit melt instabilities ... [more ▼]

In industrial extrusion processes, increasing shear rates can lead to higher production rates. However, at high shear rates, extruded polymers and polymer compounds often exhibit melt instabilities ranging from stick-slip to sharkskin to gross melt fracture. These instabilities result in challenges to meet the specifications on the extrudate shape. Starting with an existing published data set on melt instabilities in polymer extrusion, we assess the suitability of clustering, unsupervised machine learning algorithms combined with feature selection, to extract and identify hidden and important features from this data set, and their possible relationship with melt instabilities. The data set consists of both intrinsic features of the polymer as well as extrinsic features controlled and measured during an extrusion experiment. Using a range of commonly available clustering algorithms, it is demonstrated that the features related to only the intrinsic properties of the data set can be reliably divided into two clusters, and that in turn, these two clusters may be associated with either the stick-slip or sharkskin instability. Furthermore, using a feature ranking on both the intrinsic and extrinsic features of the data set, it is shown that the intrinsic properties of molecular weight and polydispersity are the strongest indicators of clustering. [less ▲]

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See detailA Reissner-Mindlin plate formulation using symmetric Hu-Zhang elements via polytopal transformations
Sky, Adam UL; Neunteufel, Michael; Hale, Jack UL et al

E-print/Working paper (2023)

In this work we develop new finite element discretisations of the shear-deformable Reissner--Mindlin plate problem based on the Hellinger-Reissner principle of symmetric stresses. Specifically, we use ... [more ▼]

In this work we develop new finite element discretisations of the shear-deformable Reissner--Mindlin plate problem based on the Hellinger-Reissner principle of symmetric stresses. Specifically, we use conforming Hu-Zhang elements to discretise the bending moments in the space of symmetric square integrable fields with a square integrable divergence. The latter results in highly accurate approximations of the bending moments M and in the rotation field being in the discontinuous Lebesgue space , such that the Kirchhoff-Love constraint can be satisfied for t tending to zero. In order to preserve optimal convergence rates across all variables for the case t tending to zero, we present an extension of the formulation using Raviart-Thomas elements for the shear stress. We prove existence and uniqueness in the continuous setting and rely on exact complexes for inheritance of well-posedness in the discrete setting. This work introduces an efficient construction of the Hu-Zhang base functions on the reference element via the polytopal template methodology and Legendre polynomials, making it applicable to hp-FEM. The base functions on the reference element are then mapped to the physical element using novel polytopal transformations, which are suitable also for curved geometries. The robustness of the formulations and the construction of the Hu-Zhang element are tested for shear-locking, curved geometries and an L-shaped domain with a singularity in the bending moments. Further, we compare the performance of the novel formulations with the primal-, MITC- and recently introduced TDNNS methods. [less ▲]

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See detailAn a posteriori error estimator for the spectral fractional power of the Laplacian
Bulle, Raphaël UL; Barrera, Olga; Bordas, Stéphane UL et al

in Computer Methods in Applied Mechanics and Engineering (2023), 407

We develop a novel a posteriori error estimator for the L2 error committed by the finite ele- ment discretization of the solution of the fractional Laplacian. Our a posteriori error estimator takes ... [more ▼]

We develop a novel a posteriori error estimator for the L2 error committed by the finite ele- ment discretization of the solution of the fractional Laplacian. Our a posteriori error estimator takes advantage of the semi–discretization scheme using a rational approximation which allows to reformulate the fractional problem into a family of non–fractional parametric problems. The estimator involves applying the implicit Bank–Weiser error estimation strategy to each parametric non–fractional problem and reconstructing the fractional error through the same rational approximation used to compute the solution to the original fractional problem. We provide several numerical examples in both two and three-dimensions demonstrating the effectivity of our estimator for varying fractional powers and its ability to drive an adaptive mesh refinement strategy. [less ▲]

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See detailSOniCS: Interfacing SOFA and FEniCS for advanced constitutive models
Mazier, Arnaud UL; El Hadramy, Sidaty; Brunet, Jean-Nicolas et al

Scientific Conference (2022, August)

The Simulation Open Framework Architecture (SOFA) is a software environment for building simulations with a particular focus on real-time medical applications, e.g. surgery. Its scope is far broader than ... [more ▼]

The Simulation Open Framework Architecture (SOFA) is a software environment for building simulations with a particular focus on real-time medical applications, e.g. surgery. Its scope is far broader than the FEniCS Project, encompassing e.g. rigid body dynamics, interfacing with haptic devices, contact and visualisation. Naturally, it also includes some finite element models of soft tissue mechanics, but these capabilities are currently ‘pre-baked’ and limited to a few simple constitutive models. The goal of this work is to incorporate state-of-the-art code generation tools from the FEniCS Project into SOFA in order to hugely increase SOFA’s capabilities in terms of soft tissue mechanics. To this end we have developed a new SOFA plugin named SOniCS. For adding a new material model in SOniCS, the user describes its strain energy density function using UFL (Unified Form Language) syntax. Then, using FFCx (FEniCSx Form Compiler) we generate the C code associated with the kernels corresponding to the automatically differentiated cell-local residual and stiffness forms. Finally, we assemble these kernels in SOFA into global tensors and solve the resulting non-linear systems of equations. The result is that it is now possible to straightforwardly implement complex material models such as the Holzapfel-Ogden anisotropic model into SOFA, and to use them alongside SOFA’s existing strong feature set in medical simulation. [less ▲]

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See detailUsing Bayes factors to compare dynamical models of hydrological systems
Mingo Ndiwago, Damian UL; Nijzink, Remko; Ley, Christophe UL et al

Scientific Conference (2022, June 05)

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See detailInverse deformation analysis: an experimental and numerical assessment using the FEniCS Project
Mazier, Arnaud UL; Bilger, Alexandre; Forte, Antonio E. et al

in Engineering with Computers (2022)

In this paper, we develop a framework for solving inverse deformation problems using the FEniCS Project finite-element software. We validate our approach with experimental imaging data acquired from a ... [more ▼]

In this paper, we develop a framework for solving inverse deformation problems using the FEniCS Project finite-element software. We validate our approach with experimental imaging data acquired from a soft silicone beam under gravity. In contrast with inverse iterative algorithms that require multiple solutions of a standard elasticity problem, the proposed method can compute the undeformed configuration by solving only one modified elasticity problem. This modified problem has a complexity comparable to the standard one. The framework is implemented within an open-source pipeline enabling the direct and inverse deformation simulation directly from imaging data. We use the high-level unified form language (UFL) of the FEniCS Project to express the finite-element model in variational form and to automatically derive the consistent Jacobian. Consequently, the design of the pipeline is flexible: for example, it allows the modification of the constitutive models by changing a single line of code. We include a complete working example showing the inverse deformation of a beam deformed by gravity as supplementary material. [less ▲]

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See detailSOniCS: Develop intuition on biomechanical systems through interactive error controlled simulations
Mazier, Arnaud UL; El Hadramy, Sidaty; Brunet, Jean-Nicolas et al

E-print/Working paper (2022)

This new approach allows the user to experiment with model choices easily and quickly without requiring in-depth expertise, as constitutive models can be modified by one line of code only. This ease in ... [more ▼]

This new approach allows the user to experiment with model choices easily and quickly without requiring in-depth expertise, as constitutive models can be modified by one line of code only. This ease in building new models makes SOniCS ideal to develop surrogate, reduced order mod- els and to train machine learning algorithms for uncertainty quantification or to enable patient-specific simulations. SOniCS is thus not only a tool that facilitates the development of surgical training simulations but also, and perhaps more importantly, paves the way to increase the intuition of users or otherwise non-intuitive behaviors of (bio)mechanical systems. The plugin uses new developments of the FEniCSx project enabling au- tomatic generation with FFCx of finite element tensors such as the local residual vector and Jacobian matrix. We validate our approach with nu- merical simulations such as manufactured solutions, cantilever beams, and benchmarks provided by FEBio. We reach machine precision accuracy and demonstrate the use of the plugin for a real-time haptic simulation involv- ing a surgical tool controlled by the user in contact with a hyperelastic liver. We include complete examples showing the use of our plugin for sim- ulations involving Saint Venant-Kirchhoff, Neo-Hookean, Mooney-Rivlin, and Holzapfel Ogden anisotropic models as supplementary material. [less ▲]

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See detailA hyper-reduction method using adaptivity to cut the assembly costs of reduced order models
Hale, Jack UL; Schenone, Elisa; Baroli, Davide UL et al

in Computer Methods in Applied Mechanics and Engineering (2021), 380

At every iteration or timestep of the online phase of some reduced-order modelling schemes, large linear systems must be assembled and then projected onto a reduced order basis of small dimension. The ... [more ▼]

At every iteration or timestep of the online phase of some reduced-order modelling schemes, large linear systems must be assembled and then projected onto a reduced order basis of small dimension. The projected small linear systems are cheap to solve, but assembly and projection are now the dominant computational cost. In this paper we introduce a new hyper-reduction strategy called reduced assembly (RA) that drastically cuts these costs. RA consists of a triangulation adaptation algorithm that uses a local error indicator to con- struct a reduced assembly triangulation specially suited to the reduced order basis. Crucially, this reduced assembly triangulation has fewer cells than the original one, resulting in lower assembly and projection costs. We demonstrate the efficacy of RA on a Galerkin-POD type reduced order model (RAPOD). We show performance increases of up to five times over the baseline Galerkin-POD method on a non-linear reaction-diffusion problem solved with a semi-implicit time-stepping scheme and up to seven times for a 3D hyperelasticity problem solved with a continuation Newton-Raphson algorithm. The examples are implemented in the DOLFIN finite element solver using PETSc and SLEPc for linear algebra. Full code and data files to produce the results in this paper are provided as supplementary material. [less ▲]

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See detailThe FEniCS Project (SOFA Talk)
Hale, Jack UL

Presentation (2021, June 01)

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See detailBubble-Enriched Smoothed Finite Element Methods for Nearly-Incompressible Solids
Lee, Changkye; Natarajan, Sundararajan; Hale, Jack UL et al

in Computer Modeling in Engineering and Sciences (2021), 127(2), 411-436

This work presents a locking-free smoothed finite element method (S-FEM) for the simulation of soft matter modelled by the equations of quasi-incompressible hyperelasticity. The proposed method overcomes ... [more ▼]

This work presents a locking-free smoothed finite element method (S-FEM) for the simulation of soft matter modelled by the equations of quasi-incompressible hyperelasticity. The proposed method overcomes well-known issues of standard finite element methods (FEM) in the incompressible limit: the over-estimation of stiffness and sensitivity to severely distorted meshes. The concepts of cell-based, edge-based and node-based S-FEMs are extended in this paper to three-dimensions. Additionally, a cubic bubble function is utilized to improve accuracy and stability. For the bubble function, an additional displacement degree of freedom is added at the centroid of the element. Several numerical studies are performed demonstrating the stability and validity of the proposed approach. The obtained results are compared with standard FEM and with analytical solutions to show the effectiveness of the method. [less ▲]

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See detailA cut finite element method for spatially resolved energy metabolism models in complex neuro-cell morphologies with minimal remeshing
Farina, Sofia UL; Claus, Susanne; Hale, Jack UL et al

in Advanced Modeling and Simulation in Engineering Sciences (2021), 8

A thorough understanding of brain metabolism is essential to tackle neurodegenerative diseases. Astrocytes are glial cells which play an important metabolic role by supplying neurons with energy. In ... [more ▼]

A thorough understanding of brain metabolism is essential to tackle neurodegenerative diseases. Astrocytes are glial cells which play an important metabolic role by supplying neurons with energy. In addition, astrocytes provide scaffolding and homeostatic functions to neighboring neurons and contribute to the blood–brain barrier. Recent investigations indicate that the complex morphology of astrocytes impacts upon their function and in particular the efficiency with which these cells metabolize nutrients and provide neurons with energy, but a systematic understanding is still elusive. Modelling and simulation represent an effective framework to address this challenge and to deepen our understanding of brain energy metabolism. This requires solving a set of metabolic partial differential equations on complex domains and remains a challenge. In this paper, we propose, test and verify a simple numerical method to solve a simplified model of metabolic pathways in astrocytes. The method can deal with arbitrarily complex cell morphologies and enables the rapid and simple modification of the model equations by users also without a deep knowledge in the numerical methods involved. The results obtained with the new method (CutFEM) are as accurate as the finite element method (FEM) whilst CutFEM disentangles the cell morphology from its discretisation, enabling us to deal with arbitrarily complex morphologies in two and three dimensions. [less ▲]

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See detailDynamic composition of solvers for coupled problems in DOLFINx
Rehor, Martin UL; Hale, Jack UL

Presentation (2021, March 22)

Recent developments in DOLFINx allow for the block assembly of linear algebraic systems arising from discretisations of coupled partial differential equations. Each algebraic block represents a subproblem ... [more ▼]

Recent developments in DOLFINx allow for the block assembly of linear algebraic systems arising from discretisations of coupled partial differential equations. Each algebraic block represents a subproblem associated with a coupling of the unknown fields. Designing and implementing robust and scalable solution and preconditioning strategies for block-structured linear systems is an active area of research. In this contribution we show how DOLFINx can now exploit one of the most significant features of PETSc; the dynamic composition of the hierarchical solver and preconditioner options at runtime, see Brown et al [1]. The idea is inspired by the work of Kirby and Mitchell [2] that was originally implemented in the Firedrake Project. One of the most significant benefits of the approach is the possibility to construct advanced preconditioners that require structure beyond a purely algebraic problem description, eg the pressure-convection-diffusion (PCD) approximation of the Schur complement for the Navier–Stokes equations, see Silvester et al [3]. We illustrate the capabilities of our implementation on examples ranging from incompressible flow of a viscous fluid, through temperature-driven convection, to flows described by rate-type viscoelastic fluid models. References [1] J. Brown, M. G. Knepley, D. A. May, L. C. McInnes, and B. Smith, "Composable Linear Solvers for Multiphysics," in 2012 11th International Symposium on Parallel and Distributed Computing, Munich, Germany, Jun. 2012, pp. 55–62, doi: 10.1109/ISPDC.2012.16. [2] R. C. Kirby and L. Mitchell, "Solver Composition Across the PDE/Linear Algebra Barrier," SIAM J. Sci. Comput., vol. 40, no. 1, pp. C76–C98, 2017, doi: 10.1137/17M1133208. [3] H. C. Elman, D. J. Silvester, and A. J. Wathen, Finite elements and fast iterative solvers: with applications in incompressible fluid dynamics. 2014, doi: 10.1093/acprof:oso/9780199678792.001.0001. Acknowledgements The present work is supported by the National Research Fund, Luxembourg in the frame of the Industrial Fellowship project RIFLE (13754363). The experiments presented in this work were carried out using the HPC facilities of the University of Luxembourg. [less ▲]

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See detailA comparison of constitutive models for describing the flow of uncured styrene-butadiene rubber
Rehor, Martin UL; Gansen, Alex UL; Sill, Clemens et al

in Journal of Non-Newtonian Fluid Mechanics (2020), 286

Uncured styrene-butadiene rubber (SBR) can be modelled as a viscoelastic material with at least two different relaxation mechanisms. In this paper we compare multi-mode constitutive models combining two ... [more ▼]

Uncured styrene-butadiene rubber (SBR) can be modelled as a viscoelastic material with at least two different relaxation mechanisms. In this paper we compare multi-mode constitutive models combining two viscoelastic modes (linear and/or nonlinear) in three possible ways. Our particular choice of the two modes was inspired by models originally developed to describe the response of asphalt binders. We select the model that best fits the experimental data obtained from a modified stress relaxation experiment in the torsional configuration of the plate-plate rheometer. The optimisation of the five model parameters for each model is achieved by minimising the weighted least-squares distance between experimental observations and the computer model output using a tree-structured Parzen estimator algorithm to find an initial guess, followed by further optimisation using the Nelder-Mead simplex algorithm. The results show that the model combining the linear mode and the nonlinear mode is the most suitable variant to describe the observed behavior of SBR in the given regime. The predictive capabilities of the three models are further examined in changed experimental and numerical configurations. Full data and code to produce the figures in this article are included as supplementary material. [less ▲]

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