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The Finite Element Method (FEM) suffers from important drawbacks in problems involving excessive deformation of elements despite being universally applied to a wide range of engineering applications. While dynamic remeshing is often offered as the ideal solution, its computational cost, numerical noise and mathematical limitations in complex geometries are impeding its widespread use. Meshless methods (MM), however, by not relying on mesh connectivity, circumvent some of these limitations, while remaining computationally more expensive than the classic FEM. These problems in MM can be improved by coupling with FEM in a FEM-MM scheme, in which MM is used within sensitive regions that undergo large deformations while retaining the more efficient FEM for other less distorted regions. Here, we present a numerical framework combining the benefits of FEM and MM to study large deformation scenarios without heavily compromising on computational efficiency. In particular, the latter is maintained through two mechanisms: (1) coupling of FEM and MM discretisation schemes within one problem, which limits MM discretisation to domains that cannot be accurately modelled in FEM, and (2) a simplified MM parallelisation approach which allows for highly efficient speed-up. The proposed approach treats the problem as a quadrature point driven problem, thus making the treatment of the constitutive models, and thus the matrix and vector assembly fully method-agnostic. The MM scheme considers the maximum entropy (max-ent) approximation, in which its weak Kronecker delta property is leveraged in parallel calculations by convexifying the subdomains, and by refining meshes at the boundary in such a way that the higher density of nodes is mainly concentrated within the bulk of the domain. The latter ensures obtaining the Kronecker delta property at the boundary of the MM domain. The results, demonstrated by means of a few applications, show an excellent scalability and a good balance between accuracy and computational cost.

Several research programmes have demonstrated how Transcranial Ultrasound Stimulation (TUS) can non-invasively and reversibly mechanically perturb neuronal functions. However, the mechanisms through which such reversible and a priori non-damaging behaviour can be observed remain largely unknown. While several TUS protocols have demonstrated motor and behavioural alterations in in vivo models, in vitro studies remain scarce. In particular, an experimental framework able to load mechanically an individual neuron in a controlled manner and simultaneously measure the generation and evolution of action potentials before, during and after such load, while allowing for direct microscopy, has not been successfully proposed. To this end, we herein present a multiphysics setup combining nanoindentation and patch clamp systems, assembled in an inverted microscope for simultaneous bright-field or fluorescence imaging. We evaluate the potential of the platform with a set of experiments in which single dorsal root ganglion-derived neuronal cell bodies are compressed while their spontaneous activity is recorded. We show that these transient quasi-static mechanical loads reversibly affect the amplitude and rate of change of the neuronal action potentials, which are smaller and slower upon indentation, while irreversibly altering other features. The ability to simultaneously image, mechanically and electrically manipulate and record single cells in a perturbed mechanical environment makes this system particularly suitable for studying the multiphysics of the brain at the cell level.

Low-intensity, low-frequency ultrasound (LILFU) has recently emerged as a promising technique to modulate non-invasively nerve activities at lower cost than other traditional and more-invasive neuromodulation methods. However, there is currently no consensus on the optimum sonication parameters to be used in LILFU applications, and most of the accepted ranges have arisen from trial-and-error approaches. Here we utilise a recently proposed micromechanics model of membrane flexoelectricity, a potential candidate for neuromodulation, and simulate action potentials/membrane polarisation triggered by acoustic pulses of different pulse frequencies, pulse magnitudes and duty cycles. Results reveal that, at constant duty cycles, increasing the transmit frequency increases the thresholds of both the pulse magnitude and the elastic energy rate density required to mechanically trigger an action potential, whereas at constant frequencies, increasing the duty cycle reduces both. The influence of transmit frequency is weakened at lower duty cycles. Our simulation results offer some guidance on the selections of sonication parameters used in LILFU for neurologic disorder treatments in the context of the flexoelectricity hypothesis.

The Monte Carlo method is widely used for the estimation of uncertainties in mechanical engineering design. However, while flexible, this method remains impractical in terms of computational time and scalability. To bypass these limitations, other more efficient approaches such as the Galerkin stochastic finite element method (GSFEM) or the collocation method have been proposed. GSFEM provides accurate output statistics, has the advantage of being sampling independent and can be modular in terms of operations, albeit code intrusive. While linear elasticity has been extensively covered in the literature, the application of GSFEM to nonlinear mechanical behaviour remains relatively unexplored, in part due to the difficulty to capture nonlinear effects with the traditional GSFEM interpolants. To this end, we propose a seamless and efficient modular framework avoiding the need to know a priori the material law. In particular, the method makes use of a wavelet based formulation able to capture simultaneously continuous and discontinuous behaviours, and stochastic operators are proposed to straightforwardly adapt any material model. Finally, the flexibility of this approach is illustrated with two problems: (i) a 3D hyperelastic example with nonlinear behaviour arising from buckling uncertainty, and (ii) the evaluation of the displacement of a point within a structure based on how much of the external accessible structural deformation is known.

We present a combined experimental and numerical study that provides the understanding of deformation mechanisms and stresses in Mg AZ31B alloy across scales, from macro-scale (Type I) to micro- (inter-granular, Type II) and nano-scale (intra-granular, Type III). The combination of in situ synchrotron X-ray diffraction (XRD), in situ electron backscattered diffraction (EBSD) and crystal plasticity finite element (CPFE) modeling of crystal slip and twinning/detwinning was employed. The crystal rotation observed directly in the XRD and EBSD experiments revealed the onset and completion of the twinning/detwinning processes during in situ cyclic compression-tension loading. It also allowed reliable calibration of the key model parameters, in particular critical resolved shear stress (CRSS) of detwinning. The validation of the model was performed at distinct different scales corresponding to all stress types. Direct comparison with the data from the loading device provided the confirmation of the model validity in terms of correct description of the macroscopic stress-strain response (Type I stresses). The calibration led to the CRSS detwinning value of 23 MPa, and twinning of 46.5 MPa. At the inter-granular micro-scale (Type II stresses), the model satisfactorily predicted the transition between different plastic deformation modes (slip, twinning and detwinning), as confirmed by the comparison with peak intensities in XRD experiments. For the intra-granular (nano-scale) Type III stresses, it was concluded that the model was also valid at the level of statistical description (rather than local behavior). Namely, it has not been possible to predict correctly the real morphology of the twins observed in EBSD experiments.

A modular pipeline for improving the constitutive modelling of composite materials is proposed.The method is leveraged here for the development of subject-specific spatially-varying brain white matter mechanical properties. For this application, white matter microstructural information is extracted from diffusion magnetic resonance imaging (dMRI) scans, and used to generate hundreds of representative volume elements (RVEs) with randomly distributed fibre properties. By automatically running finite element analyses on these RVEs, stress-strain curves corresponding to multiple RVE-specific loading cases are produced. A mesoscopic constitutive model homogenising the RVEs’ behaviour is then calibrated for each RVE, producing a library of calibrated parameters against each set of RVE microstructural characteristics. Finally, a machine learning layer is implemented to predict the constitutive model parameters directly from any new microstructure. The results show that the methodology can predict calibrated mesoscopic material properties with high accuracy. More generally, the overall framework allows for the efficient simulation of the spatially-varying mechanical behaviour of composite materials when experimentally measured location-specific fibre geometrical characteristics are provided.

Resting state functional magnetic resonance imaging (rsfMRI), and the underlying brain networks identified with it, have recently appeared as a promising avenue for the evaluation of functional deficits without the need for active patient participation. We hypothesize here that such alteration can be inferred from tissue damage within the network. From an engineering perspective, the numerical prediction of tissue mechanical damage following an impact remains computationally expensive. To this end, we propose a numerical framework aimed at predicting resting state network disruption for an arbitrary head impact, as described by the head velocity, location and angle of impact, and impactor shape. The proposed method uses a library of precalculated cases leveraged by a machine learning layer for efficient and quick prediction. The accuracy of the machine learning layer is illustrated with a dummy fall case, where the machine learning prediction is shown to closely match the full simulation results. The resulting framework is finally tested against the rsfMRI data of nine TBI patients scanned within 24 h of injury, for which paramedical information was used to reconstruct in silico the accident. While more clinical data are required for full validation, this approach opens the door to (i) on-the-fly prediction of rsfMRI alterations, readily measurable on clinical premises from paramedical data, and (ii) reverse-engineered accident reconstruction through rsfMRI measurements.

The use of ultrasound as a non-invasive means to modulate neuronal electrophysiological signals in experimental in vivo and in vitro models has recently been gaining momentum. Paradoxically, the intrinsic mechanisms linking high-frequency minute mechanical vibrations to electrophysiological alterations at the cellular scale are yet to be identified in this context. To this end, this work combines patch clamp and nanoindentation to study the action potential alterations induced by direct mechanical vibrations at ultrasonic frequencies of dorsal root ganglion-derived neuronal single cells. The characteristics of the action potentials are studied under oscillatory shear loadings of 25 and 50 nm displacement amplitudes at frequencies ranging from 250 kHz to 1 MHz. Results show significantly narrower action potentials, with faster depolarisations and shorter rising and falling phases when induced after 1 MHz. The faster action potential dynamics appearing once the oscillation is removed points towards a cumulative or lagged effect of mechanical stimulation at ultrasonic frequencies, also observed in ultrasound neuromodulation studies. It is hypothesised here that this action potential modulation arises as a consequence of remarkable membrane properties changes induced above a threshold frequency, situated between 370 kHz and 960 kHz, and possibly related to membrane stiffening and membrane phase state alterations. These observations demonstrate the ability of mechanical cues at the cellular level to modify the neuronal signal and assert the importance of the direct mechanical vibrations induced by ultrasound stimulation protocols in assisting the observed neuromodulatory effects. Statement of Significance In the last few decades, transcranial ultrasound stimulation (TUS) has established itself as one of the most promising non-invasive neuromodulating techniques. In particular, by avoiding both the lack of spatial specificity and surgical needs plaguing other established techniques, TUS offers new avenues for the treatment of neurological diseases. In order to enhance its specificity and efficacy, and, ultimately, optimise the sonication parameters for a given application, a better understanding of the underlying mechanisms linking mechanical vibrations to electrophysiological alterations is needed. By focusing on this coupling down to the cellular scale, this work demonstrates at the cellular scale that a transition between ∼ 400 kHz and ∼ 1 MHz exists above which mechanical vibrations are able to modulate the neuronal action potential by accelerating its dynamics.

Understanding the interaction between shock waves and tissue is critical for advancing the use of shock waves for medical applications, such as cancer therapy. This work aims to study shock wave-cell interaction in a more realistic environment, relevant to in vitro and in vivo studies, by using 3D computational models of healthy and cancerous cells. The results indicate that for a single cell embedded in an extracellular environment, the cellular geometry does not influence significantly the membrane strain but does influence the von Mises stress. On the contrary, the presence of neighbouring cells has a strong effect on the cell response, by increasing fourfold both quantities. The membrane strain response of a cell converges with more than three neighbouring cell layers, indicating that a cluster of four layers of cells is sufficient to model the membrane strain in a large domain of tissue. However, a full 3D tissue model is needed if the stress evaluation is of main interest. A tumour mimicking multicellular spheroid model is also proposed to study mutual interaction between healthy and cancer cells and shows that cancer cells can be specifically targeted in an early stage tumour-mimicking environment. Statement of Significance This work presents 3D computational models of shock-wave/cell interaction in a biophysically realistic environment using real cell morphology in tissue-mimicking phantoms and multicellular spheroids. Results show that cell morphology does not strongly influence the membrane strain but influences the von Mises stress. While the presence of neighbouring cells significantly increases the cell response, four cell layers are enough to capture the membrane strain change in tissue. However, a full tissue model is necessary if accurate stress analysis is needed. The work also shows that cancer cells can be specifically targeted in early stage tumour mimicking environment. This work is a step towards realistic modelling of shock-wave/cell interactions in tissues and provides insight on the use of 3D models for different scenarios.

The human head can be subjected to numerous impact loadings such as those produced by a fall or during sport activities. These accidents can result in skull fracture and in some complex cases, part of the skull may need to be replaced by a biomedical implant. Even when the skull is not damaged, such accidents can result in brain swelling treated by decompressive craniectomy. Usually, after recovery, the part of the skull that has been removed is replaced by a prosthesis. In such situations, a computational tool able to analyse the choice of prosthesis material depending on the patient's specific activity has the potential to be extremely useful for clinicians. The work proposed here focusses on the development and use of a numerical model for the analysis of cranial implants under impact conditions. In particular, two main biomaterials commonly employed for this kind of prosthesis are polyether-ether-ketone (PEEK) and macroporous hydroxyapatite (HA). In order to study the suitability of these implants, a finite element head model comprising scalp, skull, cerebral falx, cerebrospinal fluid and brain tissues, with a cranial implant replacing part of the skull has been developed from magnetic resonance imaging data. The human tissues and these two biocompatible materials have been independently studied and their constitutive models are provided here. A computational model of the human head under impact loading is then implemented and validated, and a numerical comparison of the mechanical impact response of PEEK and HA implants is presented. This comparison was carried out in terms of the effectiveness of both implants in ensuring structural integrity and preventing traumatic brain injury. The researchers of the University Carlos III are indebted to the Ministerio de Economía y Competitividad de España (Project DPI2014-57989-P) and Vicerrectorado de Política Científica UC3M (Project 2013-00219-002) for the financial support. A.J. acknowledges funding from the European Union's Seventh Framework Programme (FP7 2007–2013) ERC Grant Agreement No. 306587. MRI data were provided by the Human Connectome Project, WUMinn Consortium (Principal Investigators: David Van Essen and Kamil Ugurbil; 1U54MH091657) funded by the 16 NIH Institutes and Centers that support the NIH Blueprint for Neuroscience Research; and by the McDonnell Center for Systems Neuroscience at Washington University. Finally, we would like to thank Dr. S Barhli and Prof. J Marrow for valuable assistance with the X-ray tomography; the machine used was bought from EPSRC Grant EP/M02833X/1 “University of Oxford: experimental equipment upgrade”. Open Access funded by European Research Council

Additive manufacturing technologies provide new opportunities for the manufacturing of components with customisable geometries and mechanical properties. In particular, fused deposition modelling (FDM) allows for customisable mechanical properties by controlling the void density and filament orientation. In this work, a methodology is provided for the prediction of the mechanical properties and mesostructure of FDM polymers. To this end, we propose a computational framework for the simulation of the printing process taking as input data specific manufacturing parameters and filament properties. A new two-stage thermal and sintering model is developed to predict the bond formation process between filaments. The model predictions are validated against original experimental data for acrylonitrile butadiene styrene (ABS) components manufactured by FDM. A parametric study is finally presented to interpret the effects of different manufacturing parameters on the mechanical performance of ABS specimens. Overall, the proposed framework offers new avenues for the design of 3D printed polymeric components with custom properties, directly in terms of manufacturing settings. D. Garcia-Gonzalez acknowledges support from the Talent Attraction grant (CM 2018 - 2018-T2/IND-9992) from the Comunidad de Madrid. S. Garzon-Hernandez, D. Garcia-Gonzalez and A. Arias acknowledge support from Ministerio de Ciencia, Innovación y Universidades, Agencia Estatal de Investigación y Fondo Europeo de Desarrollo Regional,comoentidades financiadoras (RTI2018-094318- B-I00).

Stroke is one of the most common causes of death and a leading factor of disability in adults worldwide. It occurs when the blood supply to part of the brain is significantly reduced, potentially leading to the formation of brain oedema. Owing to the rigid nature of the skull, brain expansion results in the shifting of tissue structure, often captured by measurement of the midline shift (MLS). Clinically, MLS has been used in practice as an indication of stroke severity, potential tissue damage and as a way to assess whether decompressive surgery should be performed. However, a growing body of research points towards limitations in such predictive ability. Inspired by the recent progress made in traumatic brain injury simulations, in silico experiments appear as the ideal candidate to elucidate stroke consequences on brain tissues, e.g., morphological changes, in particular in the overarching context of computer model assisted clinical decision making support. To this end, two biologically-informed finite element head models, human and rat, were constructed to support such analysis. The main components of the models include magnetic resonance imaging-derived grey matter, white matter, cerebrospinal fluid and skull, while the human head model also includes the vasculature, additional cerebral components and axonal tractography. Constitutive models representing the mechanical behaviour of each component account in particular for the behaviour of brain tissues during the swelling process accompanying oedema development. The rat model was leveraged for the calibration of the swelling parameters, in turn used for the simulation of human stroke. Human oedema development as a result of stroke was simulated at three frequent locations: basal ganglia, fronto-opercular/anterior insula and temporo-parietal. All three cases exhibit a quadratic MLS evolution with time with the basal ganglia and temporo-parietal showing the largest and smallest values, respectively, at any given time. A proposed injury criterion for axonal tract damage was shown to be larger in the temporo-parietal case. Taken together, these results point towards i) the importance of considering stroke location when using the MLS as an indication of stroke severity, and ii) the potential lack of correlation between MLS value and tissue damage. Ultimately, we propose an in silico methodology that may hold promise in predicting stroke evolution based on an estimate of MLS and stroke location at a given time D.G.-G. acknowledges support from the Talent Attraction grant (CM 2018 - 2018-T2/IND-9992) from the Comunidad de Madrid. The Wellcome Centre for Integrative Neuroimaging is supported by core funding from the Wellcome Trust (203139/Z/16/Z). Finally, A.J. acknowledges funding from the EPSRC Healthcare Technologies Challenge Award EP/N020987/1.

This study presents the development and validation of a two-scale numerical method aimed at predicting the mechanical behavior and the inter-granular fracture of nanocrystalline (NC) metals under deformation. The material description is based on two constitutive elements, the grains (or bulk crystals) and the grain-boundaries (GBs). Their behaviors are determined atomistically using the quasicontinuum (QC) method by simulating the plastic deformation of [ 1 1 ‾ 0 ] tilt crystalline interfaces undergoing simple shear, tension and nano-indentation. Unlike our previous work (Peron-Luhrs et al., 2013) however, the GB thickness is here calibrated in the model, providing more accurate insight into the GB widths according to the interface misorientation angle. In this contribution, the new two-scale model is also validated against fully-atomistic NC simulation tests for two low-angle and high-angle textures and two grain sizes. A simplified strategy aimed at predicting the mechanical behavior of more general textures without the need to run more QC simulations is also proposed, demonstrating significant reductions in the computational cost compared to full atomistic simulations. Finally, by studying the response of dogbone samples made of NC copper, we show in this paper that such a two-scale model is able to quantitatively capture the differences in mechanical behavior of NC metals as a function of the texture and grain size, as well as to accurately predict the processes of inter-granular fracture for different GB character distributions. This two-scale method is found to be an effective alternative to other atomistic methods for the prediction of plasticity and fracture in NC materials with a substantial number of 2-D grains such as columnar-grained thin films for micro-scale electro-mechanical devices.

Biological membranes play a pivotal role in almost all cellular phenomena as highly versatile physiological and functional platforms for signalling and interacting lipids and proteins. Membrane integrity can be disrupted by diseases, mechanical trauma, and therapeutic processes, potentially causing deleterious effects including cell death. Membrane perforation, purposely-induced or undesired, is a basic perturbation to the membrane’s structural integrity, and can significantly influence a cell membrane’s biomechanical and biophysical properties. However, the molecular mechanisms by which membrane pores dynamically respond to various loading conditions are still not well understood. By combining biomolecular simulations with multiscaling tools, this study quantitatively examines the dynamics of membrane pore sealing process at atomistic resolution in consistence with continuum mechanics concepts. Here, we consider hydrated lipid bilayer membranes with circular pores of various diameters ( ∼ 5 − 120 A) under constant pressure (1 atm) and temperature (310 K). Over the course of rapidly evolving sealing events, the continuum-like deformation characteristics of membranes are characterised based on molecular dynamics simulation results. We find that the membrane’s areal strain histories exhibit appreciable sensitivity to the pore sizes, and that the membrane’s out-of-plane strain evolution reflects its key structural alterations observed in the simulations. Water permeation is explored by quantifying the number of water molecules transferred from their initial layers through the pore to the opposite sides. Under the applied sealing conditions, our results suggest that both the water transport and time duration of membrane sealing markedly depend on the pore sizes. This work provides a computational framework aimed at probing transient biomolecular/cellular processes and providing insights into the mechanistic underpinnings of post-poration molecular transport to further manipulate/control them for biomedical applications.

Diffraction data were collected using synchrotron X-ray scattering (sXRD) and electron back-scattered diffraction (EBSD) during in situ tensile-compressive deformation of Mg alloy AZ31B dogbone samples. The onset and evolution of twinning and detwinning were monitored based on intensity changes in sXRD 2D scattering patterns (which also provided average elastic strain values through the calculation of orientation-specific lattice spacing changes), and EBSD, that revealed the micro-scale grain morphology changes. The observations were interpreted and analysed with the help of crystal plasticity finite element modelling (CP-FEM), as reported in the published article (https://doi.org/10.1016/j.ijplas.2019.02.018). Keywords: Twinning-detwinning, Crystal plasticity, EBSD, Synchrotron XRD

Traumatic injuries to the central nervous system (brain and spinal cord) have recently been put under the spotlight because of their devastating socio-economical cost. At the cellular scale, recent research efforts have focussed on primary injuries by making use of models aimed at simulating mechanical deformation induced axonal electrophysiological deficits. The overwhelming majority of these models only consider axonal stretching as a loading mode, while other modes of deformation such as crushing or mixed modes – highly relevant in spinal cord injury – are left unmodelled. To this end, we propose here a novel 3D finite element framework coupling mechanics and electrophysiology by considering the electrophysiological Hodgkin–Huxley and Cable Theory models as surface boundary conditions introduced directly in the weak form, hence eliminating the need to geometrically account for the membrane in its electrophysiological contribution. After validation against numerical and experimental results, the approach is leveraged to model an idealised axonal dislocation injury. The results show that the sole consideration of induced longitudinal stretch following transverse loading of a node of Ranvier is not necessarily enough to capture the extent of axonal electrophysiological deficit and that the non-axisymmetric loading of the node participates to a larger extent to the subsequent damage. On the contrary, a similar transverse loading of internodal regions was not shown to significantly worsen with the additional consideration of the non-axisymmetric loading mode.

Blast-induced traumatic brain injury has been associated with neurodegenerative and neuropsychiatric disorders. To date, although damage due to oxidative stress appears to be important, the specific mechanistic causes of such disorders remain elusive. Here, to determine the mechanical variables governing the tissue damage eventually cascading into cognitive deficits, we performed a study on the mechanics of rat brain under blast conditions. To this end, experiments were carried out to analyse and correlate post-injury oxidative stress distribution with cognitive deficits on a live rat exposed to blast. A computational model of the rat head was developed from imaging data and validated against in vivo brain displacement measurements. The blast event was reconstructed in silico to provide mechanistic thresholds that best correlate with cognitive damage at the regional neuronal tissue level, irrespectively of the shape or size of the brain tissue types. This approach was leveraged on a human head model where the prediction of cognitive deficits was shown to correlate with literature findings. The mechanistic insights from this work were finally used to propose a novel protective device design roadmap and potential avenues for therapeutic innovations against blast traumatic brain injury.

For more than half a century, the action potential (AP) has been considered a purely electrical phenomenon. However, experimental observations of membrane deformations occurring during APs have revealed that this process also involves mechanical features. This discovery has recently fuelled a controversy on the real nature of APs: whether they are mechanical or electrical. In order to examine some of the modern hypotheses regarding APs, we propose here a coupled mechanoelectrophysiological membrane finite-element model for neuronal axons. The axon is modeled as an axisymmetric thin-wall cylindrical tube. The electrophysiology of the membrane is modeled using the classic Hodgkin-Huxley (H-H) equations for the Nodes of Ranvier or unmyelinated axons and the cable theory for the internodal regions, whereas the axonal mechanics is modeled by means of viscoelasticity theory. Membrane potential changes induce a strain gradient field via reverse flexoelectricity, whereas mechanical pulses result in an electrical self-polarization field following the direct flexoelectric effect, in turn influencing the membrane potential. Moreover, membrane deformation also alters the values of membrane capacitance and resistance in the H-H equation. These three effects serve as the fundamental coupling mechanisms between the APs and mechanical pulses in the model. A series of numerical studies was systematically conducted to investigate the consequences of interaction between the APs and mechanical waves on both myelinated and unmyelinated axons. Simulation results illustrate that the AP is always accompanied by an in-phase propagating membrane displacement of ≈1nm, whereas mechanical pulses with enough magnitude can also trigger APs. The model demonstrates that mechanical vibrations, such as the ones arising from ultrasound stimulations, can either annihilate or enhance axonal electrophysiology depending on their respective directionality and frequency. It also shows that frequency of pulse repetition can also enhance signal propagation independently of the amplitude of the signal. This result not only reconciles the mechanical and electrical natures of the APs but also provides an explanation for the experimentally observed mechanoelectrophysiological phenomena in axons, especially in the context of ultrasound neuromodulation.

© 2015 Elsevier Ltd. Because of their widely generalized use in many industries, composites are the subject of many research campaigns. More particularly, the development of both accurate and flexible numerical models able to capture their intrinsically multiscale modes of failure is still a challenge. The standard finite element method typically requires intensive remeshing to adequately capture the geometry of the cracks and high accuracy is thus often sacrificed in favor of scalability, and vice versa. In an effort to preserve both properties, we present here an extended finite element method (XFEM) for large scale composite fracture simulations. In this formulation, the standard FEM formulation is partially enriched by use of shifted Heaviside functions with special attention paid to the scalability of the scheme. This enrichment technique offers several benefits since the interpolation property of the standard shape function still holds at the nodes. Those benefits include (i) no extra boundary condition for the enrichment degree of freedom, and (ii) no need for transition/blending regions; both of which contribute to maintaining the scalability of the code.Two different cohesive zone models (CZM) are then adopted to capture the physics of the crack propagation mechanisms. At the intralaminar level, an extrinsic CZM embedded in the XFEM formulation is used. At the interlaminar level, an intrinsic CZM is adopted for predicting the failure. The overall framework is implemented in ALYA, a mechanics code specifically developed for large scale, massively parallel simulations of coupled multi-physics problems. The implementation of both intrinsic and extrinsic CZM models within the code is such that it conserves the extremely efficient scalability of ALYA while providing accurate physical simulations of computationally expensive phenomena. The strong scalability provided by the proposed implementation is demonstrated. The model is ultimately validated against a full experimental campaign of loading tests and X-ray tomography analyzes., A.J., A.M., D.T., L.N. and L.W. acknowledge funding through the SIMUCOMP ERA-NET MATERA + project financed by the Fonds National de la Recherche (FNR) of Luxembourg, the Consejería de Educación y Empleo of the Comunidad de Madrid, the Walloon region (agreement no 1017232, CT-EUC 2010–10-12), and by the European Unions Seventh Framework Programme (FP7/2007–2013).

A limiting factor of high pressure die cast (HPDC) Mg alloys is the presence of porosity, which has a detrimental effect on the mechanical strength and gives rise to a large variability in the ductility. The application of hydrostatic pressure after casting is known to be beneficial to improve the mechanical response of HPDC Mg alloys. In this study, a combined experimental and simulation approach has been developed in order to investigate the influence of pressurization on the 3D porosity distribution and on the mechanical behavior of an HPDC Mg AZ91 alloy. Examination of about 10,000 pores by X-ray computed microtomography allowed determining the effect of hydrostatic pressure on the bulk porosity volume fraction, as well as the change in volume and geometry of each individual pore. The evolution of the 3D porosity distribution and mechanical behavior of a sub-volume containing 200 pores was also simulated by finite element analysis. Both experiments and simulations consistently revealed a decrease in the bulk porosity fraction and a bimodal distribution of the individual volume changes after the application of the pressure. This observation is associated with pores containing internal pressure as a result of the HPDC process. Furthermore, a decrease in the complexity factor with increasing volume change is observed experimentally and predicted by simulations. The pressure-treated samples have consistently higher plastic flow strengths.

Shock waves are used clinically for breaking kidney stones and treating musculoskeletal indications. The mechanisms by which shock waves interact with tissue are still not well understood. Here, ultra-high-speed imaging was used to visualize the deformation of individual cells embedded in a tissue-mimicking phantom when subject to shock-wave exposure from a clinical source. Three kidney epithelial cell lines were considered to represent normal healthy (human renal epithelial), cancer (CAKI-2), and virus-transformed (HK-2) cells. The experimental results showed that during the compressive phase of the shock waves, there was a small ([Formula: see text] 2%) decrease in the projected cell area, but during the tensile phase, there was a relatively large (∼10%) increase in the projected cell area. The experimental observations were captured by a numerical model with a constitutive material framework consisting of an equation of state for the volumetric response and hyper-viscoelasticity for the deviatoric response. To model the volumetric cell response, it was necessary to change from a higher bulk modulus during the compression to a lower bulk modulus during the tensile shock loading. It was discovered that cancer cells showed a smaller deformation but faster response to the shock-wave tensile phase compared to their noncancerous counterparts. Cell viability experiments, however, showed that cancer cells suffered more damage than other cell types. These data suggest that the cell response to shock waves is specific to the type of cell and waveforms that could be tailored to an application. For example, the model predicts that a shock wave with a tensile stress of 4.59 MPa would increase cell membrane permeability for cancer cells with minimal impact on normal cells.

An elasto-viscoplastic thermodynamically consistent constitutive model for diffusion-assisted phase transformations is presented here. The model accounts for the different deformation mechanisms, their time dependence, the crystal rotations produced by microtwin propagation and the chemistry-plasticity coupling occurring at high temperature. It is applied to the study of the chemically assisted microtwinning observed in Ni-based superalloys in the temperature range of 600–800 °C. The model parameters are calibrated against multi-directional mechanical data from tensile creep tests of single crystal superalloy MD2. The constitutive model is then implemented into a crystal plasticity finite element code to study the activation of the different deformation mechanisms within single crystal and polycrystalline aggregates. Doing so, a relation between the rotations of the crystal and the creep life of the different crystal orientations is established. The results eventually reveal the critical role of the strong anisotropy of microtwin formation on the asymmetric behavior of the alloy and its relevant role on the mechanical performance.

We present methods that use results from molecular dynamics (MD) simulations to construct continuum parameters, such as deformation gradient and Cauchy stress, from all or any part of an MD system. These parameters are based on the idea of minimizing the difference between MD measures for deformation and traction and their continuum counterparts. The procedures should be applicable to non-equilibrium and inhomogeneous systems, and to any part of a system, such as a polymer chain. The resulting procedures provide methods to obtain first and higher order deformation gradients associated with any subset of the MD system, and associated expressions for the Cauchy and nominal stresses. As these procedures are independent of the type of interactions, they can be used to study any MD simulation in a manner consistent with continuum mechanics and to extract information exploitable at the continuum scale to help construct continuum-level constitutive models.

In this work, a continuum constitutive framework for the mechanical modelling of soft tissues that incorporates strain rate and temperature dependencies as well as the transverse isotropy arising from fibres embedded into a soft matrix is developed. The constitutive formulation is based on a Helmholtz free energy function decoupled into the contribution of a viscous-hyperelastic matrix and the contribution of fibres introducing dispersion dependent transverse isotropy. The proposed framework considers finite deformation kinematics, is thermodynamically consistent and allows for the particularisation of the energy potentials and flow equations of each constitutive branch. In this regard, the approach developed herein provides the basis on which specific constitutive models can be potentially formulated for a wide variety of soft tissues. To illustrate this versatility, the constitutive framework is particularised here for animal and human white matter and skin, for which constitutive models are provided. In both cases, different energy functions are considered: Neo-Hookean, Gent and Ogden. Finally, the ability of the approach at capturing the experimental behaviour of the two soft tissues is confirmed. The researchers are indebted to the Ministerio de Economía y Competitividad de España (Projects DPI2014-57989-P and DPI2017-85970-R) for the financial support which permitted to conduct part of this work. D.G.-G. and A.J. acknowledge funding from the European Union’s Seventh Framework Programme ( FP7 2007-2013 ) ERC Grant Agreement No. 306587.

Ninety per cent of the world's data have been generated in the last 5 years ( Machine learning: the power and promise of computers that learn by example . Report no. DES4702. Issued April 2017. Royal Society). A small fraction of these data is collected with the aim of validating specific hypotheses. These studies are led by the development of mechanistic models focused on the causality of input–output relationships. However, the vast majority is aimed at supporting statistical or correlation studies that bypass the need for causality and focus exclusively on prediction. Along these lines, there has been a vast increase in the use of machine learning models, in particular in the biomedical and clinical sciences, to try and keep pace with the rate of data generation. Recent successes now beg the question of whether mechanistic models are still relevant in this area. Said otherwise, why should we try to understand the mechanisms of disease progression when we can use machine learning tools to directly predict disease outcome?

The chemobiomechanical signatures of diseased cells are often distinctively different from that of healthy cells. This mainly arises from cellular structural/compositional alterations induced by disease development or therapeutic molecules. Therapeutic shock waves have the potential to mechanically destroy diseased cells and/or increase cell membrane permeability for drug delivery. However, the biomolecular mechanisms by which shock waves interact with diseased and healthy cellular components remain largely unknown. By integrating atomistic simulations with a novel multiscale numerical framework, this work provides new biomolecular mechanistic perspectives through which many mechanosensitive cellular processes could be quantitatively characterised. Here we examine the biomechanical responses of the chosen representative membrane complexes under rapid mechanical loadings pertinent to therapeutic shock wave conditions. We find that their rupture characteristics do not exhibit significant sensitivity to the applied strain rates. Furthermore, we show that the embedded rigid inclusions markedly facilitate stretch-induced membrane disruptions while mechanically stiffening the associated complexes under the applied membrane stretches. Our results suggest that the presence of rigid molecules in cellular membranes could serve as “mechanical catalysts” to promote the mechanical destructions of the associated complexes, which, in concert with other biochemical/medical considerations, should provide beneficial information for future biomechanical-mediated therapeutics.

While solid mechanics codes are now conventional tools both in industry and research, the increasingly more exigent requirements of both sectors are fuelling the need for more computational power and more advanced algorithms. For obvious reasons, commercial codes are lagging behind academic codes often dedicated either to the implementation of one new technique, or the upscaling of current conventional codes to tackle massively large scale computational problems. Only in a few cases, both approaches have been followed simultaneously. In this article, a solid mechanics simulation strategy for parallel supercomputers based on a hybrid approach is presented. Hybrid parallelization exploits the thread-level parallelism of multicore architectures, combining MPI tasks with OpenMP threads. This paper describes the proposed strategy, programmed in Alya, a parallel multi-physics code. Hybrid parallelization is specially well suited for the current trend of supercomputers, namely large clusters of multicores. The strategy is assessed through transient non-linear solid mechanics problems, both for explicit and implicit schemes, running on thousands of cores. In order to demonstrate the flexibility of the proposed strategy under advance algorithmic evolution of computational mechanics, a non-local parallel overset meshes method (Chimera-like) is implemented and the conservation of the scalability is demonstrated., D.D.T and A.J acknowledge funding through SIMUCOMP and ERA-NET MATERA+ project financed by the Consejería de Educación y Empleo of the Comunidad de Madrid and by the European Union’s Seventh Framework Programme (FP7/2007-2013). This work was partially supported by the grant SEV-2011-00067, Severo Ochoa Program, awarded by the Spanish Government.

Bleb-inducing aspiration in a patch-clamp has previously been proposed as a controlled proxy for ion channel damage characterisation in brain trauma. Under increasing pressure, voltage gated sodium channels Na V 1.6 have been observed to exhibit an altered dynamics known as “left-shift”. While many numerical models have since been proposed to simulate this behaviour through modification of the ion channel dynamics in the Hodgkin–Huxley model, the effect of the deformed membrane geometry on the electrophysiology has not been explored. Here we reproduce in silico an idealised voltage clamp under the range of pressures used in its in vitro counterparts. The findings show that the geometrical alteration of the membrane within the pipette directly affects the patch electrophysiological measurements without requiring the ion channels to be damaged. This work highlights the need to consider geometrical deformation of the membrane when studying ion channel dynamics in deformed membrane and offers alternative explanations for the effect of blebbing on cellular and brain functions. It also opens the door to the possibility that membrane shape regulation and ionic signal enhancement can act independently with the former influencing the latter in neuronal migration and electrophysiological activity.

The effect of grain boundary (GB) misorientation ( θ ) on twinning in a Mg AZ31 alloy is investigated using a three-dimensional (3-D) experimental and modeling approach, in which 3-D electron backscattered diffraction is performed in a volume consisting of a central grain, favorably oriented for twinning, and surrounded by three boundaries, with θ ranging from 15° to 64°. This study corroborates previous observations that twin nucleation and propagation are favored at low θ . Furthermore, it reveals that non-Schmid effects, such as the activation of low Schmid factor (SF) variants or of double tensile twins, are absent in the vicinity of low misorientation boundaries and that they become more abundant as θ increases. The 3-D morphology of individual twin variants is found to be related to their SF. High SF variants have well-established plate morphology, while low SF variants adopt irregular shapes. A crystal plasticity continuum model recently proposed by the authors is used in a very high intragrain resolution and large-scale finite element polycrystalline aggregate model of the experimental specimen. This model is shown to successfully capture the influence of θ on twin propagation and variant selection. It ultimately predicts (i) a rise in local non-basal slip with increasing θ , (ii) that low θ GB favor twin nucleation by non-Schmid stress concentrations, but that propagation is immediately accommodated by the macroscopic stress, and (iii) that high θ GB are not favorable twin nucleation sites, despite having high von Mises stress concentrations.

The recently developed hybrid discontinuous Galerkin/extrinsic cohesive law framework is extended to the study of intra-laminar fracture of composite materials. Toward this end, micro-volumes of different sizes are studied. The method captures the debonding process, which is herein proposed to be assimilated to a damaging process, before the strain softening onset, and the density of dissipated energy resulting from the damage (debonding) remains the same for the different studied cell sizes. Finally, during the strain softening phase a micro-crack initiates and propagates in agreement with experimental observations. We thus extract a resulting mesoscale cohesive law, which is independent on the cell sizes, using literature methods. © 2013 Elsevier Ltd.

Because of their remarkable mechanical properties, nanocrystalline metals have been the focus of much research in recent years. Refining their grain size to the nanometer range (

The mechanical behavior of single crystalline aluminum nano-pillars under uniaxial compression differs from bulk Al in that the former is characterized by a smoother transition from elasticity to plasticity. We propose an extension of the phenomenological model of dislocation starvation originally proposed in [Greer and Nix, Phys. Rev. B 73 (2006) 245410] additionally accounting for dislocation nucleation. The calibrated and validated continuum model successfully captures the intrinsic mechanisms leading to the transition from dislocation starvation to dislocation nucleation in fcc nano-pillars. © 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

article i nfo Objectives: Recent military conflicts in Iraq and Afghanistan have highlighted the wartime effect of traumatic brain injury (TBI). The reason for the prominence of TBI in these particular conflicts as opposed to others is unclear but may result from the increased survivability of blast due to improvements in body armor. In the military context blunt, ballistic and blast effects may all contribute to CNS injury, however blast in particular, has been suggested as a primary cause of military TBI. While blast effects on some biological tissues, such as the lung, are documented in terms of injury thresholds, this is not the case for the CNS. We hypothesized that using bio-fidelic models, allowing for fluid-solid interaction and basic material properties available in the literature, a blast wave would interact with CNS tissue and cause a possible concussive effect. Methods: The modeling approach employed for this investigation consisted of a computational framework suitable for simulating coupled fluid-solid dynamic interactions. The model included a complex finite element mesh of the head and intra-cranial contents. The effects of threshold and 50% lethal blast lung injury were compared with concussive impact injury using the full head model allowing upper and lower bounds of tissue injury to be applied using pulmonary injury as the reference tissue. Results: The effects of a 50% lethal dose blast lung injury (LD50) were comparable with concussive impact injury using the DVBIC-MIT full head model. Interpretation: CNS blast concussive effects were found to be similar between impact mild TBI and the blast field associated with LD50 lung blast injury sustained without personal protective equipment. With the ubiquitous use of personal protective equipment this suggests that blast concussive effects may more readily ascertained in personnel due to enhanced survivability in the current conflicts.

Recent studies have shown that strength values similar to those observed in nanocrystalline metals can be obtained without a severe deterioration in ductility. This is achieved by introducing controlled, nanoscale, growth twins within ultrafine-grained metals. In this work, we present a continuum description of the effective response of nanotwinned ultrafine crystals. The model is based on a finite element formulation of the continuum three-dimensional problem. The deformation of polycrystal grains is described explicitly and the contribution of the twins is considered through a homogenized representation of the twin planes in the crystal lattice in each grain. A phenomenological three-dimensional model extending the two-dimensional model of Dao et al. [Dao M, Lu L, Shen YF, Suresh S. Acta Mater 2006;54:5421-32] is constructed to describe both the orientation-dependent dislocation blocking action and absorption at the twin boundaries, and its anisotropic influence on the intrinsic lattice properties. Simulations of tensile tests using this model capture the increased level of strength with increasing twin densities. The fracture initiation criterion proposed by Dao et al. is shown to provide a good description of the experimentally observed failure trends with respect to twin spacings, but to overpredict the failure strain initiation for the smallest twin spacing. Other possible failure mechanisms not considered in the model that could explain the discrepancies observed are discussed. In addition, a study of the influence of crystallographic texture on the effective response is presented. Overall, the proposed model captures the salient three-dimensional features of the deformation of nanotwinned ultrafine crystals and provides a modeling framework for predicting the transition from intragrain to intergrain mechanisms of failure. © 2008 Acta Materialia Inc.

Owing to their very high strength, nanocrystalline metals have been extensively studied over the recent years. The direct Hall-Petch law, empirically proportioning the material strength to the inverse square root of its grain size has been shown to break down below a grain size of the order of tenths of nanometers. This phenomenon has been widely rationalized as a gradual switch from intragrain mediated deformation mechanisms to grain boundary mediated deformation mechanisms. This transition has been observed in many finite element simulations, despite the intrinsic restriction of necessarily limiting the nanocrystalline representative assembly to only a few grains. Such a limitation is generally overlooked, and its influence on an uniaxial tension test - when compared to a complete sample of millions of grains - ignored. We propose here to quantify the approximation done by considering a finite number of grains by means of a simple analytical model based on the early work of Stevens [R.N. Stevens, Philos. Mag. 23 (1971) p. 265]. The finite element approximation is demonstrated to be relatively good, even down to only three grains in width, and a method to correct the stress-strain curves of small representative volumes is proposed. © 2011 Taylor and Francis.

Nanocrystalline metals, i.e., polycrystalline metals with grain sizes in the nanometer range, have recently elicited significant interest due to their potential for achieving higher material strength, especially under shock loading, reaching strength as much twice the value under normal conditions. The main source of deformation, grain-boundary sliding, has been found to be coupled to friction-like mechanisms decreasing the proportion of sliding resistance by an amount proportional to the applied normal stress. In this work, we propose a continuum model describing the competing deformation mechanisms believed to determine the effective response of nanocrystalline materials. A phenomenological model considering grain boundary sliding and accommodation as uncoupled plastic dissipative deformation mechanisms is formulated to describe the constitutive behavior of grain boundaries. A Mohr-Coulomb friction model is then added by considering the normal stress as an inhibiter of sliding, in agreement with molecular dynamics findings. The model proposed aims at capturing the main feature of the effective behavior afforded by atomistic descriptions at a much lower cost, i.e., without the need of tracking the evolution of individual atoms. Copyright © 2006 by MIT.

Polycrystalline materials, with nanosized grains (< 100 nm), exhibit superior strength exceeding those of their coarse-grained counterparts. With such small grains, the deformation mechanisms taking place at grain boundaries (GBs) become dominant compared to the intragranular crystal plasticity. Recent studies have revealed that the deformation mechanisms are influenced by the GB network. For instance, a high yield stress in nanostructured metals can be obtained by choosing the relevant grain boundary character distribution (GBCD). In this paper we present an original numerical multiscale approach to predict the mechanical behavior of nanostructured metals according to their GBCD composed of either high angle (HA) GBs (HAB) or low angle (LA) GBs (LAB). Molecular simulations using the quasicontinuum method (QC) are performed to obtain the mechanical response at the nanoscale of GB undergoing simple shear (GB sliding behavior) and tensile loads (GB opening behavior). To simulate the grain behavior, a mechanical model of dislocation motions through a forest dislocation is calibrated using a nanoindentation simulation performed with QC. These QC results are then used in a finite element code (direct numerical simulation-DNS) as a GB constitutive model and as a grain constitutive model. This two-scale framework does not suffer from length scale limitations conventionally encountered when considering the two scales separately. © 2013 Elsevier Ltd. All rights reserved.

Lightweight magnesium alloys, such as AZ31, constitute alternative materials of interest for many industrial sectors such as the transport industry. For instance, reducing vehicle weight and thus fuel consumption can actively benefit the global efforts of the current environmental industry policies. To this end, several research groups are focusing their experimental efforts on the development of advanced Mg alloys. However, comparatively little computational work has been oriented towards the simulation of the micromechanisms underlying the deformation of these metals. Among them, the model developed by Staroselsky and Anand [Staroselsky, A., Anand, L, 2003. A constitutive model for HCP materials deforming by slip and twinning: application to magnesium alloy AZ31B. International Journal of Plasticity 19(10), 1843-1864] successfully captured some of the intrinsic features of deformation in Magnesium alloys. Nevertheless, some deformation micromechanisms, such as cross-hardening between slip and twin systems, have been either simplified or disregarded. In this work, we propose the development of a crystal plasticity continuum model aimed at fully describing the intrinsic deformation mechanisms between slip and twin systems. In order to calibrate and validate the proposed model, an experimental campaign consisting of a set of quasi-static compression tests at room temperature along the rolling and normal directions of a polycrystalline AZ31 rolled sheet, as well as an analysis of the crystallographic texture at different stages of deformation, has been carried out. The model is then exploited by investigating stress and strain fields, texture evolution, and slip and twin activities during deformation. The flexibility of the overall model is ultimately demonstrated by casting light on an experimental controversy on the role of the pyramidal slip versus compression twinning in the late stage of polycrystalline deformation, and a failure criterion related to basal slip activity is proposed. (C) 2011 Elsevier Ltd. All rights reserved.

Acrystal plasticity continuum model with differentiated self- and cross- hardeningmechanisms for twin and slip systems has been utilized to predict the slip/twin activities and texture evolution in a rolled and annealed Mg-3%Al-1%Zn sheet compressed along the rolling direction (RD) and tensile tested along the normal direction (ND). The contribution of twinning is significantly larger during tension along ND, leading to a significant texture change with strain. A good correlation is found between simulations and recent experimental results.Un modelo continuo de plasticidad cristalina, que contempla los mecanismos de auto-endurecimiento y endurecimiento cruzado para los sistemas de maclado y deslizamiento, se ha utilizado para predecir las actividades de deslizamiento y del maclado, así como la evolución de la textura, de una chapa laminada y recocida de la aleación de magnesio Mg-3%Al-1%Zn ensayada en compresión, a lo largo de la dirección de laminación (DL) y en tensión, a lo largo de la dirección normal (DN). Se encontró que la contribución del maclado es mucho más importante cuando la muestra se tensiona a lo lago de DN, lo que da lugar a un cambio fuerte de textura. Se observó una buena correspondencia entre las simulaciones y resultados experimentales recientes.

This corrects the article DOI: 10.1103/PhysRevE.93.032410. Neurites, the long cellular protrusions that form the routes of the neuronal network, are capable of actively extending during early morphogenesis or regenerating after trauma. To perform this task, they rely on their cytoskeleton for mechanical support. In this paper, we present a three-component active gel model that describes neurites in the three robust mechanical states observed experimentally: collapsed, static, and motile. These states arise from an interplay between the physical forces driven by growth of the microtubule-rich inner core of the neurite and the acto-myosin contractility of its surrounding cortical membrane. In particular, static states appear as a mechanical traction or compression balance of these two parallel structures. The model predicts how the response of a neurite to a towing force depends on the force magnitude and recovers the response of neurites to several drug treatments that modulate the cytoskeleton active and passive properties.