Search results for "multiscale"
showing 10 items of 78 documents
The fractal model of non-local elasticity with long-range interactions
2010
The mechanically-based model of non-local elasticity with long-range interactions is framed, in this study, in a fractal mechanics context. Non-local interactions are modelled introducing long-range central body forces between non-adjacent volume elements of the elastic continuum. Such long-range interactions are modelled as proportional to the product of interacting volumes, to the relative displacements of the centroids and to a distance-decaying function that is monotonically-decreasing with the distance. The choice of the decaying function is a key aspect of the model and it has been proved that any continuous function, strictly positive, is thermodynamically consistent and it leads to …
DNA Photodamage and Repair: Computational Photobiology in Action
2020
DNA is constantly exposed to external and metabolic stress agents, including the solar radiation and in particular the UV portion of the electromagnetic spectrum. Such source of stress can induce photochemical modification of the structure of DNA and of its basic components, i.e. the nucleobases. DNA lesions may ultimately lead to genomic instability, mutations, and even to carcinogenesis. Hence, cells dispose of complex biochemical repair pathways in charge of remove the DNA lesions and avoid their accumulation. In this Chapter, we present the complexity of the DNA lesion chemical and structural space, also complicated by the intricate coupling with the biological relevant signaling pathwa…
Tracking Polariton Relaxation with Multiscale Molecular Dynamics Simulations
2019
When photoactive molecules interact strongly with confined light modes in optical cavities, new hybrid light–matter states form. They are known as polaritons and correspond to coherent superpositions of excitations of the molecules and of the cavity photon. The polariton energies and thus potential energy surfaces are changed with respect to the bare molecules, such that polariton formation is considered a promising paradigm for controlling photochemical reactions. To effectively manipulate photochemistry with confined light, the molecules need to remain in the polaritonic state long enough for the reaction on the modified potential energy surface to take place. To understand what determine…
Multiscale Decomposition of Cardiovascular and Cardiorespiratory Information Transfer under General Anesthesia∗
2018
The analysis of short-term cardiovascular and cardiorespiratory regulation during altered conscious states, such as those induced by anesthesia, requires to employ time series analysis methods able to deal with the multivariate and multiscale nature of the observed dynamics. To meet this requirement, the present study exploits the extension to multiscale analysis of recently proposed information decomposition methods which allow to quantify, from short realizations, the amounts of joint, unique, redundant and synergistic information transferred within multivariate time series. These methods were applied to the spontaneous variability of heart period (HP), systolic arterial pressure (SAP) an…
Determination of lifetime probabilities of carbon fibre composite plates and pressure vessels for hydrogen storage
2011
International audience; It is shown that an analogy can be made between the failure of unidirectional carbon fibre reinforced epoxy plates and filament wound carbon fibre composite pressure vessels and that their strengths and failure probabilities can be determined. Fibres in filament wound composite structures are placed on geodesic paths around the mandrel, which becomes the liner; so that when the structure is pressurised the fibres are only subjected to tensile forces, as in a unidirectional composite. Multiscale modelling reveals that composite failure is controlled by fibre breakage and that clustering of fibre breaks determines ultimate reliability of the structure. Time dependent r…
Visual indicator for the detection of end-of-life criterion for composite high pressure vessels for hydrogen storage
2012
International audience; A model to predict the accumulation of fibre breaks in advanced composites, that takes into account all physical phenomena implicated in fibre failure (i.e. the random nature, stress transfer due to breaks, fibre debonding and viscosity of the matrix) shows clearly that the failure of a unidirectional composite structure results in the formation of random fibre breaks which at higher loads coalesce into clusters of broken fibres. This stage of development is followed almost immediately by failure. This has direct application to filament wound pressure vessels of the type used to store hydrogen under high pressure. A novel, cost effective, method of revealing developi…
Multiscale modeling of polymers at interfaces
2009
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this process, degrees of freedom on smaller scales are eliminated to the favor of a model suitable for efficient study of the system behavior on larger length and time scales. We emphasize the need to distinguish between dynamic and static properties regarding the model validation. A model which accurately reproduces static properties may fail completely, when it comes to the dynamic behavior of the system. Furthermore, we comment on the use of Monte Carlo method i…
Shear-Thinning in Oligomer Melts—Molecular Origins and Applications
2021
We investigate the molecular origin of shear-thinning in melts of flexible, semiflexible and rigid oligomers with coarse-grained simulations of a sheared melt. Entanglements, alignment, stretching and tumbling modes or suppression of the latter all contribute to understanding how macroscopic flow properties emerge from the molecular level. In particular, we identify the rise and decline of entanglements with increasing chain stiffness as the major cause for the non-monotonic behaviour of the viscosity in equilibrium and at low shear rates, even for rather small oligomeric systems. At higher shear rates, chains align and disentangle, contributing to shear-thinning. By performing simulations …
Rippling of two-dimensional materials by line defects
2020
Two-dimensional materials and their mechanical properties are known to be profoundly affected by rippling deformations. However, although ripples are fairly well understood, less is known about their origin and controlled modification. Here, motivated by recent reports of laser-controlled creation of line defects in graphene, we investigate how line defects could be used to control rippling in graphene and other two-dimensional materials. By sequential multi-scale coupling of density-functional tight-binding and continuum elasticity simulations, we quantify the amount of rippling when the number and the cumulative length of the line defects increase. Simulations show that elastic sheets wit…
An integral framework for computational thermo-elastic homogenization of polycrystalline materials
2023
A grain scale framework for thermo-elastic analysis and computational homogenization of polycrystalline materials is proposed. The morphology of crystal aggregates is represented employing Voronoi tessellations, which retain the main statistical features of polycrystalline materials. The behaviour of the individual grains is modelled starting from an integral representation for anisotropic thermo-elasticity, which is numerically addressed through a dual reciprocity boundary element method. The integrity of the aggregate is enforced through suitable intergranular thermo-elastic continuity conditions. By virtue of the features of the underlying formulation, the polycrystalline thermo-elastic …