Search results for " function"
showing 10 items of 9395 documents
Nonexistence Results for Higher Order Fractional Differential Inequalities with Nonlinearities Involving Caputo Fractional Derivative
2021
Higher order fractional differential equations are important tools to deal with precise models of materials with hereditary and memory effects. Moreover, fractional differential inequalities are useful to establish the properties of solutions of different problems in biomathematics and flow phenomena. In the present work, we are concerned with the nonexistence of global solutions to a higher order fractional differential inequality with a nonlinearity involving Caputo fractional derivative. Namely, using nonlinear capacity estimates, we obtain sufficient conditions for which we have no global solutions. The a priori estimates of the structure of solutions are obtained by a precise analysis …
Rates of convergence to equilibrium for collisionless kinetic equations in slab geometry
2017
This work deals with free transport equations with partly diffuse stochastic boundary operators in slab geometry. Such equations are governed by stochastic semigroups in $L^{1}$ spaces$.\ $We prove convergence to equilibrium at the rate $O\left( t^{-\frac{k}{2(k+1)+1}}\right) \ (t\rightarrow +\infty )$ for $L^{1}$ initial data $g$ in a suitable subspace of the domain of the generator $T$ where $k\in \mathbb{N}$ depends on the properties of the boundary operators near the tangential velocities to the slab. This result is derived from a quantified version of Ingham's tauberian theorem by showing that $F_{g}(s):=\lim_{\varepsilon \rightarrow 0_{+}}\left( is+\varepsilon -T\right) ^{-1}g$ exists…
Application of cohesive-zone models to delamination behaviour of composite material
2012
International audience; The parameters of cohesive elements have to be chosen correctly in the simulation of composite delamination by finite element method: such as interface strength, interface stiffness and shape of cohesive law. The purpose of this work is to investigate their influence on the accuracy of the results obtained. A three-dimensional cohesive-zone model has been established using Ls-dyna to simulate Double-Cantilever-Beam mode I (DCB) and Edge-Notched-Flexure mode II (ENF) tests. The influence of these parameters of cohesive element on the maximum load and the slope of load-displacement curve have been discussed by comparing experimental and numerical results. Four traction…
Metallic subnanometer porous silicon: A theoretical prediction
2021
In the present work, T-Si, a silicon-based counterpart of T-carbon, has been designed with the aid of density functional theory (DFT) calculations. Its stability has been fully confirmed from energetic, mechanical, lattice dynamic, and thermodynamic aspects. Due to the space extrusion, the delocalized electrons on the ${\mathrm{Si}}_{4}$ tetrahedrons are squeezed onto the inter-tetrahedron $\mathrm{Si}\ensuremath{-}\mathrm{Si}$ bonds, which therefore leads T-Si to be metallic. Furthermore, the electronic conductivity of this new material has also been predicted and discussed in this work. This new silicon allotrope with a low density of $0.869\mathrm{g}/{\mathrm{cm}}^{3}$ can even floats on…
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and elec…
2018
Properties of solid-liquid interfaces are of immense importance for electrocatalytic and electrochemical systems, but modeling such interfaces at the atomic level presents a serious challenge and approaches beyond standard methodologies are needed. An atomistic computational scheme needs to treat at least part of the system quantum mechanically to describe adsorption and reactions, while the entire system is in thermal equilibrium. The experimentally relevant macroscopic control variables are temperature, electrode potential, and the choice of the solvent and ions, and these need to be explicitly included in the computational model as well; this calls for a thermodynamic ensemble with fixed…
On the impact of side methyl groups on the structure and vibrational properties of β-carotenoids. The case of butadiene and isoprene
2021
Abstract Theoretical consideration about the impact of methyl groups on the structure and vibrational properties of β-carotenoids, using medium size molecules of trans-butadiene and trans-isoprene, are reported. Density functional theory (DFT) calculations with correlation-consistent and polarization-consistent basis sets were applied to trans-1,3-butadiene and trans-isoprene as the smallest building bricks of β-carotenoids. Their structure and harmonic vibrations were estimated in the complete basis set limit (CBS) using the non-linear least square fit. Optimized geometries and harmonic frequencies, obtained with B3LYP and BLYP density functionals and large basis sets, were favorably repro…
Free energy and states of fractional-order hereditariness
2014
AbstractComplex materials, often encountered in recent engineering and material sciences applications, show no complete separations between solid and fluid phases. This aspect is reflected in the continuous relaxation time spectra recorded in cyclic load tests. As a consequence the material free energy cannot be defined in a unique manner yielding a significative lack of knowledge of the maximum recoverable work that can extracted from the material. The non-uniqueness of the free energy function is removed in the paper for power-laws relaxation/creep function by using a recently proposed mechanical analogue to fractional-order hereditariness.
A computational framework for low-cycle fatigue in polycrystalline materials
2021
Abstract A three-dimensional framework for low-cycle fatigue analysis of polycrystalline aggregates is proposed in this work. First, a cohesive law coupling plasticity and damage is developed for modelling cycle-by-cycle degradation of material interfaces up to complete de-cohesion and failure. The law may model both quasi-static degradation under increasing monotonic load and degradation under cyclic loading, through a coupled plasticity-damage model whose activation and flow rules are formulated in a thermodynamically consistent framework. The proposed interface laws have been then implemented and coupled with a multi-region boundary element formulation, with the aim of analysing low-cycl…
Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating
2019
Despite the great success in achieving monodispersity for a great number of monolayer-protected clusters, to date little is known about the dynamics of these ultra-small metal systems, their decomposition mechanisms, and the energy that separates their structural isomers. In this work, we use density functional theory (DFT) to calculate and compare the ground state energy and the Born-Oppenheimer molecular dynamics of two well-known Au 38 (SCH 2 CH 2 Ph) 24 nanocluster isomers. The aim is to shed light on the energy difference between the two clusters isomers and analyze their decomposition mechanisms triggered by high temperatures. The results demonstrate that the energy that separates the…
Theorems of restricted dynamic shakedown
1993
Abstract Dynamic shakedown for a rate-independent material with internal variables is addressed in the hypothesis that the load values are restricted to those of a specified load history of finite or even infinite duration, thus ruling out the possibility—typical of classical shakedown theory—of indefinite load repetitions. Instead of the usual approach to dynamic shakedown, based on the bounded plastic work criterion, another approach is adopted here, based on the adaptation time criterion. Static, kinematic and mixed-form theorems are presented, which characterize the minimum adaptation time (MAT), a feature of the structure-load system, but which are also able to assess whether plastic w…