arXiv subjects

Ivonne Sgura

Publications and source records attributed to Ivonne Sgura.

15 recordsLinked to original sources

arXiv2025

The evolving surface morphochemical reaction-diffusion system for battery modeling

It is well known that phase formation by electrodeposition yields films of poorly controllable morphology. This typically leads to a range of technological issues in many fields of electrochemical technology. Presently, a particularly relevant case is that of high-energy density next-generation batteries with metal anodes, that cannot yet reach practical cyclability targets, owing to uncontrolled elelctrode shape evolution. In this scenario, mathematical modelling is a key tool to lay the knowledge-base for materials-science advancements liable to lead to concretely stable battery material architectures. In this work, we introduce the Evolving Surface DIB (ESDIB) model, a reaction-diffusion system posed on a dynamically evolving electrode surface. Unlike previous fixed-surface formulations, the ESDIB model couples surface evolution to the local concentration of electrochemical species, allowing the geometry of the electrode itself to adapt in response to deposition. To handle the challenges related to the coupling between surface motion and species transport, we numerically solve the system by proposing an extension of the Lumped Evolving Surface Finite Element Method (LESFEM) for spatial discretisation, combined with an IMEX Euler scheme for time integration. The model is validated through six numerical experiments, each compared with laboratory images of electrodeposition. Results demonstrate that the ESDIB framework accurately captures branching and dendritic growth, providing a predictive and physically consistent tool for studying metal deposition phenomena in energy storage devices.

math.NA↗

arXiv2023

Turing patterns in a 3D morpho-chemical bulk-surface reaction-diffusion system for battery modeling

In this paper we introduce a bulk-surface reaction-diffusion (BSRD) model in three space dimensions that extends the DIB morphochemical model to account for the electrolyte contribution in the application, in order to study structure formation during discharge-charge processes in batteries. Here we propose to approximate the model by the Bulk-Surface Virtual Element Method on a tailor-made mesh that proves to be competitive with fast bespoke methods for PDEs on Cartesian grids. We present a selection of numerical simulations that accurately match the classical morphologies found in experiments. Finally, we compare the Turing patterns obtained by the coupled 3D BS-DIB model with those obtained with the original 2D version.

math.NA↗

arXiv2023

Piecewise DMD for oscillatory and Turing spatio-temporal dynamics

Dynamic Mode Decomposition (DMD) is an equation-free method that aims at reconstructing the best linear fit from temporal datasets. In this paper, we show that DMD does not provide accurate approximation for datasets describing oscillatory dynamics, like spiral waves and relaxation oscillations, or spatio-temporal Turing instability. Inspired from the classical "divide and conquer" approach, we propose a piecewise version of DMD (pDMD) to overcome this problem. The main idea is to split the original dataset in N submatrices and then apply the exact (randomized) DMD method in each subset of the obtained partition. We describe the pDMD algorithm in detail and we introduce some error indicators to evaluate its performance when N is increased. Numerical experiments show that very accurate reconstructions are obtained by pDMD for datasets arising from time snapshots of some reaction-diffusion PDE systems, like the FitzHugh-Nagumo model, the lambda-omega system and the DIB morpho-chemical system for battery modeling.

math.NA↗

arXiv2022

Adaptive POD-DEIM correction for Turing pattern approximation in reaction-diffusion PDE systems

We investigate a suitable application of Model Order Reduction (MOR) techniques for the numerical approximation of Turing patterns, that are stationary solutions of reaction-diffusion PDE (RD-PDE) systems. We show that solutions of surrogate models built by classical Proper Orthogonal Decomposition (POD) exhibit an unstable error behaviour over the dimension of the reduced space. To overcome this drawback, first of all, we propose a POD-DEIM technique with a correction term that includes missing information in the reduced models. To improve the computational efficiency, we propose an adaptive version of this algorithm in time that accounts for the peculiar dynamics of the RD-PDE in presence of Turing instability. We show the effectiveness of the proposed methods in terms of accuracy and computational cost for a selection of RD systems, i.e. FitzHugh-Nagumo, Schnackenberg and the morphochemical DIB models, with increasing degree of nonlinearity and more structured patterns.

math.NA↗

arXiv2022

Virtual element method for elliptic bulk-surface PDEs in three space dimensions

In this work we present a novel bulk-surface virtual element method (BSVEM) for the numerical approximation of elliptic bulk-surface partial differential equations (BSPDEs) in three space dimensions. The BSVEM is based on the discretisation of the bulk domain into polyhedral elements with arbitrarily many faces. The polyhedral approximation of the bulk induces a polygonal approximation of the surface. Firstly, we present a geometric error analysis of bulk-surface polyhedral meshes independent of the numerical method. Then, we show that BSVEM has optimal second-order convergence in space, provided the exact solution is $H^{2+3/4}$ in the bulk and $H^2$ on the surface, where the additional $\frac{3}{4}$ is due to the combined effect of surface curvature and polyhedral elements close to the boundary. We show that general polyhedra can be exploited to reduce the computational time of the matrix assembly. To demonstrate optimal convergence results, a numerical example is presented on the unit sphere.

math.NA↗

arXiv2021

Matrix-oriented FEM formulation for stationary and time-dependent PDEs on x-normal domains

When numerical solution of elliptic and parabolic partial differential equations is required to be highly accurate in space, the discrete problem usually takes the form of large-scale and sparse linear systems. In this work, as an alternative, for spatial discretization we provide a Matrix-Oriented formulation of the classical Finite Element Method, called MO-FEM, of arbitrary order $k\in\mathbb{N}$. On structured 2D domains (e.g. squares or rectangles) the discrete problem is then reformulated as a Sylvester matrix equation, that we solve by the reduced approach in the associated spectral space. On a quite general class of domains, namely normal domains, and even on special surfaces, the MO-FEM yields a multiterm Sylvester matrix equation where the additional terms account for the geometric contribution of the domain shape. In particular, we obtain a sequence of these equations after time discretization of parabolic problems by the IMEX Euler method. We apply the matrix-oriented form of the Preconditioned Conjugate Gradient (MO-PCG) method to solve each multiterm Sylvester equation for MO-FEM of degree $k=1,\dots,4$ and for the lumped $\mathbb{P}_1$ case. We choose a matrix-oriented preconditioner with a single-term form that captures the spectral properties of the whole multiterm Sylvester operator. For several numerical examples, we show a gain in computational time and memory occupation wrt the classical vector approach solving large sparse linear systems by a direct method or by the vector PCG with same preconditioning. As an application, we show the advantages of the MO-FEM-PCG to approximate Turing patterns with high spatial resolution in a reaction-diffusion PDE system for battery modeling.

math.NA↗

arXiv2021

Bulk-surface virtual element method for systems of PDEs in two-space dimension

In this paper we consider a coupled bulk-surface PDE in two space dimensions. The model consists of a PDE in the bulk that is coupled to another PDE on the surface through general nonlinear boundary conditions. For such a system we propose a novel method, based on coupling a virtual element method [Beirão da Veiga et al., 2013] in the bulk domain to a surface finite element method [Dziuk & Elliott, 2013] on the surface. The proposed method, which we coin the Bulk-Surface Virtual Element Method (BSVEM) includes, as a special case, the bulk-surface finite element method (BSFEM) on triangular meshes [Madzvamuse & Chung, 2016]. The method exhibits second-order convergence in space, provided the exact solution is $H^{2+1/4}$ in the bulk and $H^2$ on the surface, where the additional $\frac{1}{4}$ is required only in the simultaneous presence of surface curvature and non-triangular elements. Two novel techniques introduced in our analysis are (i) an $L^2$-preserving inverse trace operator for the analysis of boundary conditions and (ii) the Sobolev extension as a replacement of the lifting operator [Elliott & Ranner, 2013] for sufficiently smooth exact solutions. The generality of the polygonal mesh can be exploited to optimize the computational time of matrix assembly. The method takes an optimised matrix-vector form that also simplifies the known special case of BSFEM on triangular meshes [Madzvamuse & Chung, 2016]. Three numerical examples illustrate our findings.

math.NA↗

arXiv2020

Straightening wrinkles

We consider the elastic deformation of a circular cylindrical sector composed of an incompressible isotropic soft solid when it is straightened into a rectangular block. In this process, the circumferential line elements on the original inner face of the sector are stretched while those on the original outer face are contracted. We investigate the geometrical and physical conditions under which the latter line elements can be contracted to the point where a localized incremental instability develops. We provide a robust algorithm to solve the corresponding two-point boundary value problem, which is stiff numerically. We illustrate the results with full incremental displacement fields in the case of Mooney-Rivlin materials and also perform an asymptotic analysis for thin sectors

cond-mat.soft↗

arXiv2020

Straightening: Existence, uniqueness and stability

One of the least studied universal deformations of incompressible nonlinear elasticity, namely the straightening of a sector of a circular cylinder into a rectangular block, is revisited here and, in particular, issues of existence and stability are addressed. Particular attention is paid to the system of forces required to sustain the large static deformation, including by the application of end couples. The influence of geometric parameters and constitutive models on the appearance of wrinkles on the compressed face of the block is also studied. Different numerical methods for solving the incremental stability problem are compared and it is found that the impedance matrix method, based on the resolution of a matrix Riccati differential equation, is the more precise.

cond-mat.soft↗

arXiv2019

Matrix-oriented discretization methods for reaction-diffusion PDEs: comparisons and applications

Systems of reaction-diffusion partial differential equations (RD-PDEs) are widely applied for modelling life science and physico-chemical phenomena. In particular, the coupling between diffusion and nonlinear kinetics can lead to the so-called Turing instability, giving rise to a variety of spatial patterns (like labyrinths, spots, stripes, etc.) attained as steady state solutions for large time intervals. To capture the morphological peculiarities of the pattern itself, a very fine space discretization may be required, limiting the use of standard (vector-based) ODE solvers in time because of excessive computational costs. We show that the structure of the diffusion matrix can be exploited so as to use matrix-based versions of time integrators, such as Implicit-Explicit (IMEX) and exponential schemes. This implementation entails the solution of a sequence of discrete matrix problems of significantly smaller dimensions than in the vector case, thus allowing for a much finer problem discretization. We illustrate our findings by numerically solving the Schnackenberg model, prototype of RD-PDE systems with Turing pattern solutions, and the DIB-morphochemical model describing metal growth during battery charging processes.

math.NA↗

arXiv2016

Virtual Element Method for the Laplace-Beltrami equation on surfaces

We present and analyze a Virtual Element Method (VEM) of arbitrary polynomial order $k\in\mathbb{N}$ for the Laplace-Beltrami equation on a surface in $\mathbb{R}^3$. The method combines the Surface Finite Element Method (SFEM) [Dziuk, Elliott, \emph{Finite element methods for surface PDEs}, 2013] and the recent VEM [Beirao da Veiga et al, \emph{Basic principles of Virtual Element Methods}, 2013] in order to handle arbitrary polygonal and/or nonconforming meshes. We account for the error arising from the geometry approximation and extend to surfaces the error estimates for the interpolation and projection in the virtual element function space. In the case $k=1$ of linear Virtual Elements, we prove an optimal $H^1$ error estimate for the numerical method. The presented method has the capability of handling the typically nonconforming meshes that arise when two ore more meshes are pasted along a straight line. Numerical experiments are provided to confirm the convergence result and to show an application of mesh pasting.

math.NA↗

arXiv2016

Lumped finite element method for reaction-diffusion systems on compact surfaces

We propose and analyse a novel surface finite element method that preserves the invariant regions of systems of semilinear parabolic equations on closed compact surfaces in $\mathbb{R}^3$ under discretisation. We also provide a fully-discrete scheme by applying the implicit-explicit (IMEX) Euler method in time. We prove the preservation of the invariant rectangles of the continuous problem under spatial and full discretizations. For scalar equations, these results reduce to the well-known discrete maximum principle. Furthermore, we prove optimal error bounds for the semi- and fully-discrete methods, that is the convergence rates are quadratic in the meshsize and linear in the timestep. Numerical experiments are provided to support the theoretical findings. In particular we provide examples in which, in the absence of lumping, the numerical solution violates the invariant region leading to blow-up due to the nature of the kinetics.

math.NA↗

arXiv2016

Methodical Fitting for Mathematical Models of Rubber-like Materials

A great variety of models can describe the non-linear response of rubber to uni-axial tension. Yet an in-depth understanding of the successive stages of large extension is still lacking. We show that the response can be broken down in three steps, which we delineate by relying on a simple formatting of the data, the so-called Mooney transform. First, the small-to-moderate regime, where the polymeric chains unfold easily and the Mooney plot is almost linear. Second, the strain-hardening regime, where blobs of bundled chains unfold to stiffen the response in correspondence to the "upturn" of the Mooney plot. Third, the limiting-chain regime, with a sharp stiffening occurring as the chains extend towards their limit. We provide strain-energy functions with terms accounting for each stage, that (i) give an accurate local and then global fitting of the data; (ii) are consistent with weak non-linear elasticity theory; and (iii) can be interpreted in the framework of statistical mechanics. We apply our method to Treloar's classical experimental data and also to some more recent data. Our method not only provides models that describe the experimental data with a very low quantitative relative error, but also shows that the theory of non-linear elasticity is much more robust that seemed at first sight.

cond-mat.soft↗

arXiv2013

Inhomogeneous shear of orthotropic incompressible non-linearly elastic solids: singular solutions and biomechanical interpretation

We present a detailed study of rectilinear shear deformation in the framework of orthotropic nonlinear elasticity, under Dirichlet and mixed-boundary conditions. We take a slab made of a soft matrix, reinforced with two families of extensible fibers. We consider the case where the shear occurs along the bissectrix of the angle between the two privileged directions aligned with the fibers. We show that if the two families of parallel fibers are mechanically equivalent, then only smooth solutions are possible, whereas if the mechanical differences among the two families of fibers is pronounced, then strain singularities may develop. We determine the precise conditions for the existence of such singular solutions for the standard reinforcing orthotropic model. We then extend our findings to some orthotropic models of interest in biomechanical applications, and we discuss the possible relevance of the singular solutions to biomechanics.

cond-mat.soft↗

arXiv2008

Phenomenological modeling of DNA overstretching

A phenomenological model based on the three-dimensional theory of nonlinear elasticity is developed to describe the phenomenon of overstretching in the force-extension curve for dsDNA. By using the concept of a material with multiple reference configurations a single formula is obtained to fit the force-extension curve.

q-bio.BM↗