Data-driven methods have changed the way we understand and model materials. However, while providing unmatched flexibility, these methods have limitations such as reduced capacity to extrapolate, overfitting, and violation of physics constraints. Recently, frameworks that automatically satisfy these requirements have been proposed. Here we review, extend, and compare three promising data-driven methods: Constitutive Artificial Neural Networks (CANN), Input Convex Neural Networks (ICNN), and Neural Ordinary Differential Equations (NODE). Our formulation expands the strain energy potentials in terms of sums of convex non-decreasing functions of invariants and linear combinations of these. The expansion of the energy is shared across all three methods and guarantees the automatic satisfaction of objectivity, material symmetries, and polyconvexity, essential within the context of hyperelasticity. To benchmark the methods, we train them against rubber and skin stress-strain data. All three approaches capture the data almost perfectly, without overfitting, and have some capacity to extrapolate. This is in contrast to unconstrained neural networks which fail to make physically meaningful predictions outside the training range. Interestingly, the methods find different energy functions even though the prediction on the stress data is nearly identical. The most notable differences are observed in the second derivatives, which could impact performance of numerical solvers. On the rich data used in these benchmarks, the models show the anticipated trade-off between number of parameters and accuracy. Overall, CANN, ICNN and NODE retain the flexibility and accuracy of other data-driven methods without compromising on the physics. These methods are ideal options to model arbitrary hyperelastic material behavior.

Physics Informed Neural Networks (PINNs) are shown to be a promising method for the approximation of partial differential equations (PDEs). PINNs approximate the PDE solution by minimizing physics-based loss functions over a given domain. Despite substantial progress in the application of PINNs to a range of problem classes, investigation of error estimation and convergence properties of PINNs, which is important for establishing the rationale behind their good empirical performance, has been lacking. This paper presents convergence analysis and error estimates of PINNs for a multi-physics problem of thermally coupled incompressible Navier-Stokes equations. Through a model problem of Beltrami flow it is shown that a small training error implies a small generalization error. convergence rates of total error with respect to the training residual and collocation points are presented. This is of practical significance in determining appropriate number of training parameters and training residual thresholds to get good PINNs prediction of thermally coupled steady state laminar flows. These convergence rates are then generalized to different spatial geometries as well as to different flow parameters that lie in the laminar regime. A pressure stabilization term in the form of pressure Poisson equation is added to the PDE residuals for PINNs. This physics informed augmentation is shown to improve accuracy of the pressure field by an order of magnitude as compared to the case without augmentation. Results from PINNs are compared to the ones obtained from stabilized finite element method and good properties of PINNs are highlighted.

The hierarchical deep-learning neural network (HiDeNN) (Zhang et al, Computational Mechanics, 67:207-230) provides a systematic approach to constructing numerical approximations that can be incorporated into a wide variety of Partial differential equations (PDE) and/or Ordinary differential equations (ODE) solvers. This paper presents a framework of the nonlinear finite element based on HiDeNN approximation (nonlinear HiDeNN-FEM). This is enabled by three basic building blocks employing structured deep neural networks: 1) A partial derivative operator block that performs the differentiation of the shape functions with respect to the element coordinates, 2) An r-adaptivity block that improves the local and global convergence properties and 3) A materials derivative block that evaluates the material derivatives of the shape function. While these building blocks can be applied to any element, specific implementations are presented in 1D and 2D to illustrate the application of the deep learning neural network. Two-step optimization schemes are further developed to allow for the capabilities of r-adaptivity and easy integration with any existing FE solver. Numerical examples of 2D and 3D demonstrate that the proposed nonlinear HiDeNN-FEM with r-adaptivity provides much higher accuracy than regular FEM. It also significantly reduces element distortion and suppresses the hourglass mode.

Clustered tensegrity structures integrated with continuous cables are lightweight, foldable, and deployable. Thus, they can be used as flexible manipulators or soft robots. The actuation process of such soft structure has high probabilistic sensitivity. It is essential to quantify the uncertainty of actuated responses of the tensegrity structures and to modulate their deformation accurately. In this work, we propose a comprehensive data-driven computational approach to study the uncertainty quantification (UQ) and probability propagation in clustered tensegrity structures, and we have developed a surrogate optimization model to control the flexible structure deformation. An example of clustered tensegrity beam subjected to a clustered actuation is presented to demonstrate the validity of the approach and its potential application. The three main novelties of the data-driven framework are: (1) The proposed model can avoid the difficulty of convergence in nonlinear Finite Element Analysis (FEA), by two machine learning methods, the Gauss Process Regression (GPR) and Neutral Network (NN). (2) A fast real-time prediction on uncertainty propagation can be achieved by the surrogate model, and (3) Optimization of the actuated deformation comes true by using both Sequence Quadratic Programming (SQP) and Bayesian optimization methods. The results have shown that the proposed data-driven computational approach is powerful and can be extended to other UQ models or alternative optimization objectives.

Understanding tissue rheology is critical to accurately model the human heart. While the elastic properties of cardiac tissue have been extensively studied, its viscous properties remain an issue of ongoing debate. Here we adopt a viscoelastic version of the classical Holzapfel Ogden model to study the viscous timescales of human cardiac tissue. We perform a series of simulations and explore stress-relaxation curves, pressure-volume loops, strain profiles, and ventricular wall strains for varying viscosity parameters. We show that the time window for model calibration strongly influences the parameter identification. Using a four-chamber human heart model, we observe that, during the physiologically relevant time scales of the cardiac cycle, viscous relaxation has a negligible effect on the overall behavior of the heart. While viscosity could have important consequences in pathological conditions with compromised contraction or relaxation properties, we conclude that, for simulations within the physiological range of a human heart beat, we can reasonably approximate the human heart as hyperelastic.

In this paper, we present constrained spline dynamics (CSD) as a unified framework for the elastodynamic simulation of elastic rods subjected to constraints at interactive rates. The geometry of the rod and its kinematics are discretized using smooth spline functions and the rod's centerline co-ordinates as degrees of freedom (DOF). Interpolating B-spline shape functions are used to take advantage of the smooth basis and the Kronecker delta property. The formulation is developed from Hamilton's principle with bending and twisting energies represented as compliant constraints. The bend-twist coupled behavior is modeled using the concept of holonomy of curves utilizing the smooth and accurate curvature and bi-normal vector fields, eliminating rotational director frames as degrees of freedom. By enforcing uniform arc-length parametrization, high accuracy is achieved in modeling bend, twist, and bend-twist coupling. Several numerical examples are presented that demonstrate the convergence behavior, computational accuracy and efficiency of the formulation.

The dynamics of the spread of epidemics, such as the recent outbreak of the SARS-CoV-2 virus, is highly nonlinear and therefore difficult to predict. As time evolves in the present pandemic, it appears more and more clearly that a clustered dynamics is a key element of the description. This means that the disease rapidly evolves within spatially localized networks, that diffuse and eventually create new clusters. We improve upon the simplest possible compartmental model, the SIR model, by adding an additional compartment associated with the clustered individuals. This sophistication is compatible with more advanced compartmental models and allows, at the lowest level of complexity, to leverage the well-mixedness assumption. The so-obtained SBIR model takes into account the effect of inhomogeneity on epidemic spreading, and compares satisfactorily with results on the pandemic propagation in a number of European countries, during and immediately after lock-down. Especially, the decay exponent of the number of new cases after the first peak of the epidemic is captured without the need to vary the coefficients of the model with time. We show that this decay exponent is directly determined by the diffusion of the ensemble of clustered individuals and can be related to a global reproduction number, that overrides the classical, local reproduction number.

To respond to the ongoing pandemic of SARS-CoV-2, this contribution deals with recently highlighted COVID-19 transmission through respiratory droplets in form of aerosols. Unlike other recent studies that focused on airborne transmission routes, this work addresses aerosol transport and deposition in a human respiratory tract. The contribution therefore conducts a computational study of aerosol deposition in digital replicas of human airways, which include the oral cavity, larynx and tracheobronchial airways down to the 12th generation of branching. Breathing through the oral cavity allows the air with aerosols to directly impact the larynx and tracheobronchial airways and can be viewed as one of the worst cases in terms of inhalation rate and aerosol load. The implemented computational model is based on Lagrangian particle tracking in Reynolds-Averaged Navier-Stokes resolved turbulent flow. Within this framework, the effects of different flow rates, particle diameters and lung sizes are investigated to enable new insights into local particle deposition behavior and therefore virus loads among selected age groups. We identify a signicant increase of aerosol deposition in the upper airways and thus a strong reduction of virus load in the lower airways for younger individuals. Based on our findings, we propose a possible relation between the younger age related fluid mechanical protection of the lower lung regions due to the airway size and a reduced risk of developing a severe respiratory illness originating from COVID-19 airborne transmission.

We present a novel isogeometric method, namely the (IBCM), that features a layer of discretization conformal to the boundary while employing a simple background mesh for the remaining domain. In this manner, we leverage the geometric flexibility of the immersed boundary method with the advantages of a conformal discretization, such as intuitive control of mesh resolution around the boundary, higher accuracy per degree of freedom, automatic satisfaction of interface kinematic conditions, and the ability to strongly impose Dirichlet boundary conditions. In the proposed method, starting with a boundary representation of a geometric model, we extrude it to obtain a corresponding conformal layer. Next, a given background B-spline mesh is cut with the conformal layer, leading to two disconnected regions: an exterior region and an interior region. Depending on the problem of interest, one of the two regions is selected to be coupled with the conformal layer through Nitsche's method. Such a construction involves Boolean operations such as difference and union, which therefore require proper stabilization to deal with arbitrarily cut elements. In this regard, we follow our precedent work called the minimal stabilization method (Antolin et al in SIAM J Sci Comput 43(1):A330-A354, 2021). In the end, we solve several 2D benchmark problems to demonstrate improved accuracy and expected convergence with IBCM. Two applications that involve complex geometries are also studied to show the potential of IBCM, including a spanner model and a fiber-reinforced composite model. Moreover, we demonstrate the effectiveness of IBCM in an application that exhibits boundary-layer phenomena.

Indoor spread of infectious diseases is well-studied as a common transmission route. For highly infectious diseases, like Sars-CoV-2, considering poorly or semi ventilated areas outdoors is increasingly important. This is important in communities with high proportions of infected people, highly infectious variants, or where spread is difficult to manage. This work develops a simulation framework based on probabilistic distributions of viral particles, decay, and infection. The methodology reduces the computational cost of generating rapid estimations of a wide variety of scenarios compared to other simulation methods with high computational cost and more fidelity. Outdoor predictions are provided in example applications for a gathering of five people with oscillating wind and a public speaking event. The results indicate that infection is sensitive to population density and outdoor transmission is plausible and likely locations of a virtual super-spreader are identified. Outdoor gatherings should consider precautions to reduce infection spread.

In this work, we propose a parameter estimation framework for fracture propagation problems. The fracture problem is described by a phase-field method. Parameter estimation is realized with a Bayesian approach. Here, the focus is on uncertainties arising in the solid material parameters and the critical energy release rate. A reference value (obtained on a sufficiently refined mesh) as the replacement of measurement data will be chosen, and their posterior distribution is obtained. Due to time- and mesh dependencies of the problem, the computational costs can be high. Using Bayesian inversion, we solve the problem on a relatively coarse mesh and fit the parameters. In several numerical examples our proposed framework is substantiated and the obtained load-displacement curves, that are usually the target functions, are matched with the reference values.

This work presents a multi-resolution physics-informed recurrent neural network (MR PI-RNN), for simultaneous prediction of musculoskeletal (MSK) motion and parameter identification of the MSK systems. The MSK application was selected as the model problem due to its challenging nature in mapping the high-frequency surface electromyography (sEMG) signals to the low-frequency body joint motion controlled by the MSK and muscle contraction dynamics. The proposed method utilizes the fast wavelet transform to decompose the mixed frequency input sEMG and output joint motion signals into nested multi-resolution signals. The prediction model is subsequently trained on coarser-scale input-output signals using a gated recurrent unit (GRU), and then the trained parameters are transferred to the next level of training with finer-scale signals. These training processes are repeated recursively under a transfer-learning fashion until the full-scale training (i.e., with unfiltered signals) is achieved, while satisfying the underlying dynamic equilibrium. Numerical examples on recorded subject data demonstrate the effectiveness of the proposed framework in generating a physics-informed forward-dynamics surrogate, which yields higher accuracy in motion predictions of elbow flexion-extension of an MSK system compared to the case with single-scale training. The framework is also capable of identifying muscle parameters that are physiologically consistent with the subject's kinematics data.

The outbreak of COVID-19 in 2020 has led to a surge in the interest in the mathematical modeling of infectious diseases. Disease transmission may be modeled as compartmental models, in which the population under study is divided into compartments and has assumptions about the nature and time rate of transfer from one compartment to another. Usually, they are composed of a system of ordinary differential equations in time. A class of such models considers the Susceptible, Exposed, Infected, Recovered, and Deceased populations, the SEIRD model. However, these models do not always account for the movement of individuals from one region to another. In this work, we extend the formulation of SEIRD compartmental models to diffusion-reaction systems of partial differential equations to capture the continuous spatio-temporal dynamics of COVID-19. Since the virus spread is not only through diffusion, we introduce a source term to the equation system, representing exposed people who return from travel. We also add the possibility of anisotropic non-homogeneous diffusion. We implement the whole model in libMesh, an open finite element library that provides a framework for multiphysics, considering adaptive mesh refinement and coarsening. Therefore, the model can represent several spatial scales, adapting the resolution to the disease dynamics. We verify our model with standard SEIRD models and show several examples highlighting the present model's new capabilities.

A key factor governing the mechanical performance of the heart is the bidirectional coupling with the vascular system, where alterations in vascular properties modulate the pulsatile load imposed on the heart. Current models of cardiac electromechanics (EM) use simplified 0D representations of the vascular system when coupling to anatomically accurate 3D EM models is considered. However, these ignore important effects related to pulse wave transmission. Accounting for these effects requires 1D models, but a 3D-1D coupling remains challenging. In this work, we propose a novel, stable strategy to couple a 3D cardiac EM model to a 1D model of blood flow in the largest systemic arteries. For the first time, a personalised coupled 3D-1D model of left ventricle and arterial system is built and used in numerical benchmarks to demonstrate robustness and accuracy of our scheme over a range of time steps. Validation of the coupled model is performed by investigating the coupled system's physiological response to variations in the arterial system affecting pulse wave propagation, comprising aortic stiffening, aortic stenosis or bifurcations causing wave reflections. Our first 3D-1D coupled model is shown to be efficient and robust, with negligible additional computational costs compared to 3D-0D models. We further demonstrate that the calibrated 3D-1D model produces simulated data that match with clinical data under baseline conditions, and that known physiological responses to alterations in vascular resistance and stiffness are correctly replicated. Thus, using our coupled 3D-1D model will be beneficial in modelling studies investigating wave propagation phenomena.

Thermo-mechanical finite element (FE) models predict the thermal behavior of machine tools and the associated mechanical deviations. However, one disadvantage is their high computational expense, linked to the evaluation of the large systems of differential equations. Therefore, projection-based model order reduction (MOR) methods are required in order to create efficient surrogate models. This paper presents a parametric MOR method for weakly coupled thermo-mechanical FE models of machine tools and other similar mechatronic systems. This work proposes a reduction method, Krylov Modal Subspace (KMS), and a theoretical bound of the reduction error. The developed method addresses the parametric dependency of the convective boundary conditions using the concept of system bilinearization. The reduced-order model reproduces the thermal response of the original FE model in the frequency range of interest for any value of the parameters describing the convective boundary conditions. Additionally, this paper investigates the coupling between the reduced-order thermal system and the mechanical response. A numerical example shows that the reduced-order model captures the response of the original system in the frequency range of interest.

Crack initiation and propagation as well as abrupt occurrence of twinning are challenging fracture problems where the transient phase-field approach is proven to be useful. Early-stage twinning growth and interactions are in focus herein for a magnesium single crystal at the nanometer length-scale. We demonstrate a basic methodology in order to determine the mobility parameter that steers the kinetics of phase-field propagation. The concept is to use already existing molecular dynamics simulations and analytical solutions in order to set the mobility parameter correctly. In this way, we exercise the model for gaining new insights into growth of twin morphologies, temporally-evolving spatial distribution of the shear stress field in the vicinity of the nanotwin, multi-twin, and twin-defect interactions. Overall, this research addresses gaps in our fundamental understanding of twin growth, while providing motivation for future discoveries in twin evolution and their effect on next-generation material performance and design.

We demonstrate a Bayesian method for the "real-time" characterization and forecasting of partially observed COVID-19 epidemic. Characterization is the estimation of infection spread parameters using daily counts of symptomatic patients. The method is designed to help guide medical resource allocation in the early epoch of the outbreak. The estimation problem is posed as one of Bayesian inference and solved using a Markov chain Monte Carlo technique. The data used in this study was sourced before the arrival of the second wave of infection in July 2020. The proposed modeling approach, when applied at the country level, generally provides accurate forecasts at the regional, state and country level. The epidemiological model detected the flattening of the curve in California, after public health measures were instituted. The method also detected different disease dynamics when applied to specific regions of New Mexico.

The matrix formation associated to high-order discretizations is known to be numerically demanding. Based on the existing procedure of interpolation and lookup, we design a multiscale assembly procedure to reduce the exorbitant assembly time in the context of isogeometric linear elasticity of complex microstructured geometries modeled via spline compositions. The developed isogeometric approach involves a polynomial approximation occurring at the macro-scale and the use of lookup tables with pre-computed integrals incorporating the micro-scale information. We provide theoretical insights and numerical examples to investigate the performance of the procedure. The strategy turns out to be of great interest not only to form finite element operators but also to compute other quantities in a fast manner as for instance sensitivity analyses commonly used in design optimization.

[This corrects the article DOI: 10.1007/s00466-020-01894-2.].

We discuss how Dirichlet boundary conditions can be directly imposed for the Moulinec-Suquet discretization on the boundary of rectangular domains in iterative schemes based on the fast Fourier transform (FFT) and computational homogenization problems in mechanics. Classically, computational homogenization methods based on the fast Fourier transform work with periodic boundary conditions. There are applications, however, when Dirichlet (or Neumann) boundary conditions are required. For thermal homogenization problems, it is straightforward to impose such boundary conditions by using discrete sine (and cosine) transforms instead of the FFT. This approach, however, is not readily extended to mechanical problems due to the appearance of mixed derivatives in the Lamé operator of elasticity. Thus, Dirichlet boundary conditions are typically imposed either by using Lagrange multipliers or a "buffer zone" with a high stiffness. Both strategies lead to formulations which do not share the computational advantages of the original FFT-based schemes. The work at hand introduces a technique for imposing Dirichlet boundary conditions directly without the need for indefinite systems. We use a formulation on the deformation gradient-also at small strains-and employ the Green's operator associated to the vector Laplacian. Then, we develop the Moulinec-Suquet discretization for Dirichlet boundary conditions-requiring carefully selected weights at boundary points-and discuss the seamless integration into existing FFT-based computational homogenization codes based on dedicated discrete sine/cosine transforms. The article culminates with a series of well-chosen numerical examples demonstrating the capabilities of the introduced technology.