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Rivera-Arbeláez, José M. (author), Keekstra, Danjel (author), Cofiño-Fabres, Carla (author), Boonen, Tom (author), Dostanic, M. (author), ten Den, Simone A. (author), Vermeul, Kim (author), Mastrangeli, Massimo (author), van den Berg, A (author)The high rate of drug withdrawal from the market due to cardiovascular toxicity or lack of efficacy, the economic burden, and extremely long time before a compound reaches the market, have increased the relevance of human in vitro models like human (patient-derived) pluripotent stem cell (hPSC)-derived engineered heart tissues (EHTs) for the...journal article 2023
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Liu, D. (author), van den Boom, S.J. (author), Simone, A. (author), Aragon, A.M. (author)We propose an enriched finite element formulation to address the computational modeling of contact problems and the coupling of non-conforming discretizations in the small deformation setting. The displacement field is augmented by enriched terms that are associated with generalized degrees of freedom collocated along non-conforming...journal article 2022
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Ruibal, Paula (author), Franken, Kees L.M.C. (author), van Meijgaarden, Krista E. (author), van Wolfswinkel, Marjolein (author), Derksen, Ian (author), Scheeren, Ferenc A. (author), van Veelen, Peter A. (author), Abeel, T.E.P.M.F. (author), Joosten, Simone A. (author)Tuberculosis (TB) remains one of the deadliest infectious diseases worldwide, posing great social and economic burden to affected countries. Novel vaccine approaches are needed to increase protective immunity against the causative agent Mycobacterium tuberculosis (Mtb) and to reduce the development of active TB disease in latently infected...journal article 2022
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Goudarzi, M. (author), Dal Corso, F. (author), Bigoni, D. (author), Simone, A. (author)A dispersion of stiff and thin (‘rigid line’) inclusions (RLIs) in a matrix material may result beneficial for stiffening in the elastic range, but might be detrimental to strength, as material instabilities may be triggered by inclusions when the matrix is brought to a viscoplastic-damaging state. This dual role of RLIs is investigated by...journal article 2021
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Zhuo, M. (author), Grazioli, D. (author), Simone, A. (author)Existing battery modeling works have limitations in addressing the dependence of transport properties on local field variations and characterizing the response of anisotropic media. These limitations are tackled by means of a nested finite element (FE<sup>2</sup>) multiscale framework in which microscale simulations are employed to...journal article 2021
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Zhuo, M. (author), Grazioli, D. (author), Simone, A. (author)This study presents a three-dimensional computational model to evaluate effective conductivity and capacity of fiber-based battery electrodes. We employ electrodes composed of conductive and active material nanofibers dispersed in an electrolyte matrix. The effective conductivity is calculated by means of an equivalent resistor network model,...journal article 2020
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Goudarzi, M. (author), Simone, A. (author)We report numerical evidence for neutrality of thin fibers to a prescribed uniform stress field in a fiber-reinforced composite. Elastic finite element analyses of fiber-reinforced composites are carried out with a conventional fully-resolved model and a novel dimensionally-reduced fiber model.The two modeling approaches are compared in the...journal article 2019
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Grazioli, D. (author), Verners, O. (author), Zadin, Vahur (author), Brandell, Daniel (author), Simone, A. (author)We analyze the effects of mechanical stresses arising in a solid polymer electrolyte (SPE) on the electrochemical performance of the electrolyte component of a lithium ion battery. The SPE is modeled with a coupled ionic conduction-deformation model that allows to investigate the effect of mechanical stresses induced by the redistribution of...journal article 2019
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Grazioli, D. (author), Zadin, Vahur (author), Brandell, Daniel (author), Simone, A. (author)We study the effect of mechanical stresses arising in solid polymer electrolytes (SPEs) on the electrochemical performance of lithium-ion (Li-ion) solid-state batteries. Time-dependent finite element analyses of interdigitated plate cells during a discharge process are performed with a constitutive model that couples ionic conduction within the...journal article 2019
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Verners, O. (author), Simone, A. (author)We report the results of a computational study regarding the mechanical properties of a lithiated Si/SiO2 interface using reactive molecular dynamics. The study is motivated by an intended application of SiO2-coated Si<br/>nanotubes as fibers in structural batteries with a fiber-reinforced composite architecture while serving as anodes....journal article 2019
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Ghavamian, F. (author), Simone, A. (author)FE<sup>2</sup> multiscale simulations of history-dependent materials are accelerated by means of a recurrent neural network (RNN) surrogate for the history-dependent micro level response. We propose a simple strategy to efficiently collect stress–strain data from the micro model, and we modify the RNN model such that it resembles a nonlinear...journal article 2019
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Shabir, Z. (author), Van der Giessen, Erik (author), Duarte, C. Armando (author), Simone, A. (author)Crack propagation in polycrystalline specimens is studied by means of a generalized finite element method with linear elastic isotropic grains and cohesive grain boundaries. The corresponding mode-I intergranular cracks are characterized using a grain boundary brittleness criterion that depends on cohesive law parameters and average grain...journal article 2019
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Verners, O. (author), Lyulin, Alexey V. (author), Simone, A. (author)This reactive molecular dynamics study explores the salt concentration dependence of the viscoelastic and mechanical failure properties of a poly(propylene glycol)/LiPF<sub>6</sub>-based solid polymer electrolyte (SPE) at a graphitic carbon electrode interface. To account for the finite-size effect of interface-confined SPE films, the...journal article 2018
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Vandoren, B.S.L. (author), Simone, A. (author)Two anisotropic stress-based gradient-enhanced damage models are proposed to address the issue of spurious damage growth typical of continuous standard gradient-enhanced damage models. Both models are based on a decreasing interaction length upon decreasing stresses and do not require additional model parameters or extra degrees of freedom...journal article 2018
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Vrieling, Frank (author), Ronacher, Katharina (author), Kleynhans, Léanie (author), van den Akker, E.B. (author), Walzl, Gerhard (author), Ottenhoff, Tom H.M. (author), Joosten, Simone A. (author)Background: Type 2 diabetes mellitus (DM) is a major risk factor for development of tuberculosis (TB), however the underlying molecular foundations are unclear. Since lipids play a central role in the development of both DM and TB, lipid metabolism may be important for TB-DM pathophysiology. Methods: A <sup>1</sup> H NMR spectroscopy-based...journal article 2018
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Malagu, M. (author), Goudarzi, M. (author), Lyulin, Alexey (author), Benvenuti, E (author), Simone, A. (author)We propose a computational procedure to assess size effects in nonfunctionalized single-walled carbon nanotube (CNT)-polymer composites. The procedure upscales results obtained with atomistic simulations on a composite unit cell with one CNT to an equivalent continuum composite model with a large number of CNTs. Molecular dynamics simulations...journal article 2017
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Ghavamian, F. (author), Tiso, P. (author), Simone, A. (author)We demonstrate a Model Order Reduction technique for a system of nonlinear equations arising from the Finite Element Method (FEM) discretization of the three-dimensional quasistatic equilibrium equation equipped with a Perzyna viscoplasticity constitutive model. The procedure employs the Proper Orthogonal Decomposition-Galerkin (POD-G) in...journal article 2017
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Aragon, A.M. (author), Simone, A. (author)We introduce a new methodology for modeling problems with both weak and strong discontinuities independently of the finite element discretization. At variance with the eXtended/Generalized Finite Element Method (X/GFEM), the new method, named the Discontinuity-Enriched Finite Element Method (DE-FEM), adds enriched degrees of freedom only to...journal article 2017
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Srinivasan, P. (author), Nicola, L. (author), Simone, A. (author)The influence of grain boundaries and grain misorientation on the nucleation and growth of martensite in an equi-atomic nickeltitanium (NiTi) shape memory alloy (SMA) is investigated by performing molecular dynamics (MD) simulations on bicrystals with a modified embedded atom method (MEAM) interatomic potential. Stress-induced martensitic...conference paper 2016
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Malagu, M. (author), Lyulin, Alexey (author), Benvenuti, Elena (author), Simone, A. (author)Molecular-dynamics simulations of single-walled carbon nanotubes (CNTs) embedded in a coarse-grained amorphous monodisperse polyethylene-like model system have been carried out. The roles of nanotube diameter and chirality on the physical and structural properties of the composite are thoroughly discussed for several CNTs with different...journal article 2016