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We develop a method for computing Bayes' factors of conceptual rainfall-runoff models based on thermodynamic integration, gradient-based replica-exchange Markov Chain Monte Carlo algorithms and modern differentiable programming languages. We apply our approach to the problem of choosing from a set of conceptual bucket-type models with increasing dynamical complexity calibrated against both synthetically generated and real runoff data from Magela Creek, Australia. We show that using the proposed methodology the Bayes factor can be used to select a parsimonious model and can be computed robustly in a few hours on modern computing hardware. We introduce formal posterior predictive checks for the selected model. The prior calibrated posterior predictive p-value, which also tests for prior data conflict, is used for the posterior predictive checks. Prior data conflict is when the prior favours parameter values that are less likely given the data. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

In the seminal paper of Bank and Weiser (1985) [17] 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 algorithmic approach to constructing hierarchical estimators of the Bank–Weiser type that is designed for implementation 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 for diverse Poisson problems and for mixed approximations of the nearly-incompressible elasticity problems. We provide comparisons with various other used estimators. Two open source implementations in the DOLFIN and DOLFINx solvers of the FEniCS Project are provided as supplementary material. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

An optical method allowing the characterization of melt flow instabilities typically occurring during an extrusion process of polymers and polymer compounds is presented. It is based on a camera‐acquired image of the extruded compound with a reference length scale. Application of image processing and transformation of the calibrated image to the frequency domain yields the magnitude spectrum of the instability. The effectiveness of the before mentioned approach is shown on Styrene‐butadiene rubber (SBR) compounds, covering a wide range of silica filler content, extruded through a Göttfert capillary rheometer. The results of the image‐based analysis are compared with the results from the sharkskin option, a series of highly sensitive pressure transducers installed inside the rheometer. A simplified version of the code used to produce the optical analysis results is included as supplementary material. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2020, 137, 48806. [ABSTRACT FROM AUTHOR]

Highlights • Introducing our open-source FEniCS-Shells library that is freely available to the community. • Providing a novel interpretation and implementation of the MITC discretisation for plate and shells. • Improving and extending to nonlinear shells a PSRI approach initially introduced for linear shells by Arnold and Brezzi. • Proposing new verification tests for weakly nonlinear shell models. Abstract A large number of advanced finite element shell formulations have been developed, but their adoption is hindered by complexities of transforming mathematical formulations into computer code. Furthermore, it is often not straightforward to adapt existing implementations to emerging frontier problems in thin structural mechanics including nonlinear material behaviour, complex microstructures, multi-physical couplings, or active materials. We show that by using a high-level mathematical modelling strategy and automatic code generation tools, a wide range of advanced plate and shell finite element models can be generated easily and efficiently, including: the linear and non-linear geometrically exact Naghdi shell models, the Marguerre-von Kármán shallow shell model, and the Reissner-Mindlin plate model. To solve shear and membrane-locking issues, we use: a novel re-interpretation of the Mixed Interpolation of Tensorial Component (MITC) procedure as a mixed-hybridisable finite element method, and a high polynomial order Partial Selective Reduced Integration (PSRI) method. The effectiveness of these approaches and the ease of writing solvers is illustrated through a large set of verification tests and demo codes, collected in an open-source library, FEniCS-Shells, that extends the FEniCS Project finite element problem solving environment. [ABSTRACT FROM AUTHOR]

The Malliavin calculus is an extension of the classical calculus of variations from deterministic functions to stochastic processes. In this paper we aim to show in a practical and didactic way how to calculate the Malliavin derivative, the derivative of the expectation of a quantity of interest of a model with respect to its underlying stochastic parameters, for four problems found in mechanics. The non-intrusive approach uses the Malliavin Weight Sampling (MWS) method in conjunction with a standard Monte Carlo method. The models are expressed as ODEs or PDEs and discretised using the finite difference or finite element methods. Specifically, we consider stochastic extensions of; a 1D Kelvin-Voigt viscoelastic model discretised with finite differences, a 1D linear elastic bar, a hyperelastic bar undergoing buckling, and incompressible Navier-Stokes flow around a cylinder, all discretised with finite elements. A further contribution of this paper is an extension of the MWS method to the more difficult case of non-Gaussian random variables and the calculation of second-order derivatives. We provide open-source code for the numerical examples in this paper. [ABSTRACT FROM AUTHOR]

Containers are an emerging technology that holds promise for improving productivity and code portability in scientific computing. The authors examine Linux container technology for the distribution of a nontrivial scientific computing software stack and its execution on a spectrum of platforms from laptop computers through high-performance computing systems. For Python code run on large parallel computers, the runtime is reduced inside a container due to faster library imports. The software distribution approach and data that the authors present will help developers and users decide on whether container technology is appropriate for them. The article also provides guidance for vendors of HPC systems that rely on proprietary libraries for performance on what they can do to make containers work seamlessly and without performance penalty. [ABSTRACT FROM AUTHOR]

We present a robust and efficient form of the smoothed finite element method (S-FEM) to simulate hyperelastic bodies with compressible and nearly-incompressible neo-Hookean behaviour. The resulting method is stable, free from volumetric locking and robust on highly distorted meshes. To ensure inf-sup stability of our method we add a cubic bubble function to each element. The weak form for the smoothed hyperelastic problem is derived analogously to that of smoothed linear elastic problem. Smoothed strains and smoothed deformation gradients are evaluated on sub-domains selected by either edge information (edge-based S-FEM, ES-FEM) or nodal information (node-based S-FEM, NS-FEM). Numerical examples are shown that demonstrate the efficiency and reliability of the proposed approach in the nearly-incompressible limit and on highly distorted meshes. We conclude that, strain smoothing is at least as accurate and stable, as the MINI element, for an equivalent problem size. [ABSTRACT FROM AUTHOR]