Laboratoire Modélisation et Simulation Multi-Echelle

Bioluminescence is a phenomenon that has fascinated mankind for centuries. Today the phenomenon and its sibling, chemiluminescence, have impacted society with a number of useful applications in fields like analytical chemistry and medicine, just to mention two. In this review, a molecular-orbital perspective is adopted to explain the chemistry behind chemiexcitation in both chemi- and bioluminescence. First, the uncatalyzed thermal dissociation of 1,2-dioxetane is presented and analyzed to explain, for example, the preference for triplet excited product states and increased yield with larger nonreactive substituents. The catalyzed fragmentation reaction and related details are then exemplified with substituted 1,2-dioxetanone species. In particular, the preference for singlet excited product states in that case is explained. The review also examines the diversity of specific solutions both in Nature and in artificial systems and the difficulties in identifying the emitting species and unraveling the color modulation process. The related subject of excited-state chemistry without light absorption is finally discussed. The content of this review should be an inspiration to human design of new molecular systems expressing unique light-emitting properties. An appendix describing the state-of-the-art experimental and theoretical methods used to study the phenomena serves as a complement.

Summary In this work, a decoupled computational homogenization method for nonlinear elastic materials is proposed using neural networks. In this method, the effective potential is represented as a response surface parameterized by the macroscopic strains and some microstructural parameters. The discrete values of the effective potential are computed by finite element method through random sampling in the parameter space, and neural networks are used to approximate the surface response and to derive the macroscopic stress and tangent tensor components. We show through several numerical convergence analyses that smooth functions can be efficiently evaluated in parameter spaces with dimension up to 10, allowing to consider three‐dimensional representative volume elements and an explicit dependence of the effective behavior on microstructural parameters like volume fraction. We present several applications of this technique to the homogenization of nonlinear elastic composites, involving a two‐scale example of heterogeneous structure with graded nonlinear properties. Copyright © 2015 John Wiley & Sons, Ltd.

Abstract The global network of gravitational-wave observatories now includes five detectors, namely LIGO Hanford, LIGO Livingston, Virgo, KAGRA, and GEO 600. These detectors collected data during their third observing run, O3, composed of three phases: O3a starting in 2019 April and lasting six months, O3b starting in 2019 November and lasting five months, and O3GK starting in 2020 April and lasting two weeks. In this paper we describe these data and various other science products that can be freely accessed through the Gravitational Wave Open Science Center at https://gwosc.org . The main data set, consisting of the gravitational-wave strain time series that contains the astrophysical signals, is released together with supporting data useful for their analysis and documentation, tutorials, as well as analysis software packages.

In recent decades, cementless implants have been widely used in clinical practice to replace missing organs, to replace damaged or missing bone tissue or to restore joint functionality. However, there remain risks of failure which may have dramatic consequences. The success of an implant depends on its stability, which is determined by the biomechanical properties of the bone-implant interface (BII). The aim of this review article is to provide more insight on the current state of the art concerning the evolution of the biomechanical properties of the BII as a function of the implant's environment. The main characteristics of the BII and the determinants of implant stability are first introduced. Then, the different mechanical methods that have been employed to derive the macroscopic properties of the BII will be described. The experimental multi-modality approaches used to determine the microscopic biomechanical properties of periprosthetic newly formed bone tissue are also reviewed. Eventually, the influence of the implant's properties, in terms of both surface properties and biomaterials, is investigated. A better understanding of the phenomena occurring at the BII will lead to (i) medical devices that help surgeons to determine an implant's stability and (ii) an improvement in the quality of implants.

In this paper a stationary action principle is proved to hold for capillary fluids, i.e. fluids for which the deformation energy has the form suggested, starting from molecular arguments. We remark that these fluids are sometimes also called Korteweg–de Vries or Cahn–Allen fluids. In general, continua whose deformation energy depends on the second gradient of placement are called second gradient (or Piola–Toupin, Mindlin, Green–Rivlin, Germain or second grade) continua. In the present paper, a material description for second gradient continua is formulated. A Lagrangian action is introduced in both the material and spatial descriptions and the corresponding Euler–Lagrange equations and boundary conditions are found. These conditions are formulated in terms of an objective deformation energy volume density in two cases: when this energy is assumed to depend on either C and ∇ C or on C −1 and ∇ C −1 , where C is the Cauchy–Green deformation tensor. When particularized to energies which characterize fluid materials, the capillary fluid evolution conditions are recovered. A version of Bernoulli’s law valid for capillary fluids is found and useful kinematic formulas for the present variational formulation are proposed. Historical comments about Gabrio Piola’s contribution to analytical continuum mechanics are also presented.

OBJECTIVE: To study the frequency and disease specificity of antinucleosome antibody reactivity in diverse connective tissue diseases (CTD), and to determine factors, such as antibody subclass, that may influence the pathogenicity of these antibodies in relation to disease activity. METHODS: IgG and IgM antinucleosome activities on nucleosome core particles from 496 patients with 13 different CTD and 100 patients with hepatitis C were measured by enzyme-linked immunosorbent assay (ELISA). Of the patients with CTD, 120 had systemic lupus erythematosus (SLE), 37 had scleroderma (systemic sclerosis; SSc), 20 had mixed connective tissue disease (MCTD), and 319 had other CTD, including Sjögren's syndrome, inflammatory myopathy, rheumatoid arthritis, primary antiphospholipid syndrome, Wegener's granulomatosis, Takayasu arteritis, giant cell arteritis, relapsing polychondritis, Behçet's syndrome, and sarcoidosis. Antinucleosome-positive sera were further analyzed, by isotype-specific ELISA, for antinucleosome and anti-double-stranded DNA (anti-dsDNA) IgG subclasses. RESULTS: SLE, SSc, and MCTD were the only 3 CTD in which antinucleosome IgG were detected (71.7%, 45.9%, and 45.0% of patients, respectively). Antinucleosomes of the IgG3 subclass were present at high levels in patients with active SLE and were virtually absent in those with SSc, MCTD, or inactive SLE, and their levels showed a positive correlation with SLE disease activity. Of note, an increase in levels of antinucleosome of the IgG3 isotype was observed during SLE flares, and this increase was found to be closely associated with active nephritis. Levels of antinucleosome of the IgG1 subclass showed a trend toward an inverse correlation with SLE disease activity. No significant fluctuation in the anti-dsDNA isotype profile was observed in relation to SLE severity or clinical signs. CONCLUSION: Our data suggest that IgG antinucleosome is a new marker that may help in the differential diagnosis of CTD; antinucleosome of the IgG3 isotype might constitute a selective biologic marker of active SLE, in particular, of lupus nephritis.

SUMMARY It is recognized that the convergence of FFT‐based iterative schemes used for computing the effective properties of elastic composite materials drastically depends on the contrast between the phases. Particularly, the rate of convergence of the strain‐based iterative scheme strongly decreases when the composites contain very stiff inclusions and the method diverges in the case of rigid inclusions. Reversely, the stress‐based iterative scheme converges rapidly in the case of composites with very stiff or rigid inclusions but leads to low convergence rates when soft inclusions are considered and to divergence for composites containing voids. It follows that the computation of effective properties is costly when the heterogeneous medium contains simultaneously soft and stiff phases. Particularly, the problem of composites containing voids and rigid inclusions cannot be solved by the strain or the stress‐based approaches. In this paper, we propose a new polarization‐based iterative scheme for computing the macroscopic properties of elastic composites with an arbitrary contrast which is nearly as simple as the basic schemes (strain and stress‐based) but which has the ability to compute the overall properties of multiphase composites with arbitrary elastic moduli, as illustrated through several examples. Copyright © 2011 John Wiley & Sons, Ltd.

In this paper a stationary action principle is proven to hold for capillary fluids, i.e. fluids for which the deformation energy has the form suggested, starting from molecular arguments, for instance by Cahn and Hilliard. Remark that these fluids are sometimes also called Korteweg-de Vries or Cahn-Allen. In general continua whose deformation energy depend on the second gradient of placement are called second gradient (or Piola-Toupin or Mindlin or Green-Rivlin or Germain or second gradient) continua. In the present paper, a material description for second gradient continua is formulated. A Lagrangian action is introduced in both material and spatial description and the corresponding Euler-Lagrange bulk and boundary conditions are found. These conditions are formulated in terms of an objective deformation energy volume density in two cases: when this energy is assumed to depend on either C and grad C or on C^-1 and grad C^-1 ; where C is the Cauchy-Green deformation tensor. When particularized to energies which characterize fluid materials, the capillary fluid evolution conditions (see e.g. Casal or Seppecher for an alternative deduction based on thermodynamic arguments) are recovered. A version of Bernoulli law valid for capillary fluids is found and, in the Appendix B, useful kinematic formulas for the present variational formulation are proposed. Historical comments about Gabrio Piola's contribution to continuum analytical mechanics are also presented. In this context the reader is also referred to Capecchi and Ruta.

We studied the photoionization of 2-pyridone and its tautomer, 2-hydroxypyridine by means of VUV synchrotron radiation coupled to a velocity map imaging electron/ion coincidence spectrometer. The photoionization efficiency (PIE) spectrum is composed of steps. The state energies of the [2-pyridone](+) cation in the X[combining tilde] ground and A excited electronic states, as well as of the [2-hydroxypyridine](+) cation in the electronic ground state, are determined. The slow photoelectron spectra (SPES) are dominated by the 0(0)(0) transitions to the corresponding electronic states together with several weaker bands corresponding to the population of the pure or combination vibrational bands of the cations. These vibrationally-resolved spectra compare very well with state-of-the-art calculations. Close to the ionization thresholds, the photoionization of these molecules is found to be mainly dominated by a direct process whereas the indirect route (autoionization) may contribute at higher energies.

Over the last five years several frameworks have been suggested for the development of corporate' competitive advantage, on the basis of their intangible resources. These frameworks are mainly managerially oriented; they require the design of a set of metrics dealing with organisational inputs. Hence the importance of making the link between internal and external perspectives, especially those related to financial performance. Making such a link is the main aim of the intellectual capital dynamic value (IC‐dVAL®) approach, which integrates four dimensions for measurement – inputs, processes, assets, and outputs – and defines ad hoc metrics for measuring intellectual capital in a dynamic way. This approach is now used at the corporate level in several contexts. It is also under consideration for implementation at the mesoeconomic and even the macroeconomic levels. The paper also presents how such an approach can be used at the country level, especially in Europe.

Abstract This article focuses on computational multiscale methods for the mechanical response of nonlinear heterogeneous materials. After a short historical note, a brief overview is given of some recent activities in the field, with a particular focus on nonlinear homogenization methods. The two‐scale nonlinear computational homogenization (CH) scheme for mechanics is presented, along with details on representative unit cell aspects and statistics. Model performance is advocated through a decoupled implementation and multiscale schemes based on the nonuniform transformation field analysis. High‐performance parallel multiscale implementations of the CH scheme are addressed in more detail.

Abstract Short and long‐term stabilities of cementless implants are strongly determined by the interfacial load transfer between implants and bone tissue. Stress‐shielding effects arise from shear stresses due to the difference of material properties between bone and the implant. It remains difficult to measure the stress field in periprosthetic bone tissue. This study proposes to investigate the dependence of the stress field in periprosthetic bone tissue on (i) the implant surface roughness, (ii) the material properties of bone and of the implant, (iii) the bone‐implant contact ratio. To do so, a microscale two‐dimensional finite element model of an osseointegrated bone‐implant interface was developed where the surface roughness was modeled by a sinusoidal surface. The results show that the isostatic pressure is not affected by the presence of the bone‐implant interface while shear stresses arise due to the combined effects of a geometrical singularity (for low surface roughness) and of shear stresses at the bone‐implant interface (for high surface roughness). Stress‐shielding effects are likely to be more important when the bone‐implant contact ratio value is low, which corresponds to a case of relatively low implant stability. Shear stress reach a maximum value at a distance from the interface comprised between 0 and 0.1 time roughness wavelength λ and tend to 0 at a distance from the implant surface higher than λ , independently from bone‐implant contact ratio and waviness ratio. A comparison with an analytical model allows validating the numerical results. Future work should use the present approach to model osseointegration phenomena.

The continuous energy-harvesting in moisture environment is attractive for the development of clean energy source. Controlling the transport of ionized mobile charge in intelligent nanoporous membrane systems is a promising strategy to develop the moisture-enabled electric generator. However, existing designs still suffer from low output power density. Moreover, these devices can only produce short-term (mostly a few seconds or a few hours, rarely for a few days) voltage and current output in the ambient environment. Here, we show an ionic diode-type hybrid membrane capable of continuously generating energy in the ambient environment. The built-in electric field of the nanofluidic diode-type PN junction helps the selective ions separation and the steady-state one-way ion charge transfer. This directional ion migration is further converted to electron transportation at the surface of electrodes via oxidation-reduction reaction and charge adsorption, thus resulting in a continuous voltage and current with high energy conversion efficiency.

In this paper, a comprehensive dynamical analysis of porous-reinforced carbon nanotube (CNT) nanocomposite beams on viscoelastic foundations is presented. Using a three-unknown shear beam theory, the two-nodded finite element model was formulated and adapted for both [Formula: see text] and [Formula: see text] continuities for displacement variables. This model captured the distinct characteristics and interactions of the porous medium, CNT reinforcements, and the intrinsic damping introduced by the viscoelastic foundation. The dynamical investigation incorporates both free and forced vibration analysis, and the Newmark method is employed for time-dependent analysis, ensuring accurate temporal behavior prediction. The study also emphasizes the impact of different CNT distribution patterns and porosity variations on the mechanical properties of the beams, particularly in terms of stiffness and damping characteristics. Further depth is added by analyzing the interactions between beams and both Winkler and Pasternak foundation models, with findings that highlight the importance of foundation parameters in the overall dynamic response. The results shed light on the critical role each component plays in the composite beam’s dynamic response, offering insights for potential innovative designs and applications in both advanced structural engineering and nanotechnology domains.

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The design of cars is mainly based on the use of computational models to analyze structural vibrations and internal acoustic levels. Considering the very high complexity of such structural-acoustic systems, and in order to improve the robustness of such computational structural-acoustic models, both model uncertainties and data uncertainties must be taken into account. In this context, a probabilistic approach of uncertainties is implemented in an adapted computational structural-acoustic model. The two main problems are the experimental identification of the parameters controlling the uncertainty levels and the experimental validation. Relevant experiments have especially been developed for this research in order to constitute an experimental database devoted to structural vibrations and internal acoustic pressures. This database is used to perform the experimental identification of the probability model parameters and to validate the stochastic computational model.

This article explores the applicability of numerical homogenization techniques for analyzing transport properties in real foam samples, mostly open-cell, to understand long-wavelength acoustics of rigid-frame air-saturated porous media on the basis of microstructural parameters. Experimental characterization of porosity and permeability of real foam samples are used to provide the scaling of a polyhedral unit-cell. The Stokes, Laplace, and diffusion-controlled reaction equations are numerically solved in such media by a finite element method in three-dimensions; an estimation of the materials’ transport parameters is derived from these solution fields. The frequency-dependent visco-inertial and thermal response functions governing the long-wavelength acoustic wave propagation in rigid-frame porous materials are then determined from generic approximate but robust models and compared to standing wave tube measurements. With no adjustable constant, the predicted quantities were found to be in acceptable agreement with multi-scale experimental data and further analyzed in light of scanning electron micrograph observations and critical path considerations.

Abstract The construction of probabilistic models in computational mechanics requires the effective construction of probability distributions of random variables in high dimension. This paper deals with the effective construction of the probability distribution in high dimension of a vector‐valued random variable using the maximum entropy principle. The integrals in high dimension are then calculated in constructing the stationary solution of an Itô stochastic differential equation associated with its invariant measure. A random generator of independent realizations is explicitly constructed in this paper. Three fundamental applications are presented. The first one is a new formulation of the stochastic inverse problem related to the construction of the probability distribution in high dimension of an unknown non‐stationary random time series (random accelerograms) for which the velocity response spectrum is given. The second one is also a new formulation related to the construction of the probability distribution of positive‐definite band random matrices. Finally, we present an extension of the theory when the support of the probability distribution is not all the space but is any part of the space. The third application is then a new formulation related to the construction of the probability distribution of the Karhunen–Loeve expansion of non‐Gaussian positive‐valued random fields. Copyright © 2008 John Wiley & Sons, Ltd.

The influence of inelastic hydrogen atom collisions on non-LTE spectral line formation has been, and remains to be, a significant source of uncertainty for stellar abundance analyses, due to the difficulty in obtaining accurate data for low-energy atomic collisions either experimentally or theoretically. For lack of a better alternative, the classical “Drawin formula” is often used. Over recent decades, our understanding of these collisions has improved markedly, predominantly through a number of detailed quantum mechanical calculations. In this paper, the Drawin formula is compared with the quantum mechanical calculations both in terms of the underlying physics and the resulting rate coefficients. It is shown that the Drawin formula does not contain the essential physics behind direct excitation by H atom collisions, the important physical mechanism being quantum mechanical in character. Quantitatively, the Drawin formula compares poorly with the results of the available quantum mechanical calculations, usually significantly overestimating the collision rates by amounts that vary markedly between transitions.

Stochastic Models of Uncertainties in Computational Mechanics presents the main concepts, formulations, and recent advances in the use of a mathematical-mechanical modeling process to predict the responses of a real structural system in its environment. Computational models are subject to two types of uncertainties—variabilities in the real system and uncertainties in the model itself—so, to be effective, these models must support robust optimization, design, and updating.