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We consider a dilute system of small hard beads or hard fibers immersed in a very soft gel able to withstand large elastic deformations. Because of its low to very low shear modulus, this system is very sensitive to small forces. We…
When we elastically impose a homogeneous, affine deformation on amorphous solids, they also undergo an inhomogeneous, non-affine deformation, which can have a crucial impact on the overall elastic response. To correctly understand the…
The objective of this work is to assess computationally efficient coarse-grained plasticity models against high-fidelity crystal plasticity simulations for magnesium polycrystals over a wide range of textures and grain sizes. A basic…
The effects of particle roughness and short-ranged non-central forces on colloidal gels are studied using computer simulations in which particles experience a sinusoidal variation in energy as they rotate. The number of minima $n$ and…
Obtaining reliable estimates of the statistical properties of complex macromolecules by computer simulation is a task that requires high computational effort as well as the development of highly efficient simulation algorithms. We present…
Molecular dynamics simulations are increasingly being used to investigate the structural evolution of polymers during mechanical deformation, but relatively few studies focus on the influence of boundary conditions on this evolution, in…
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…
We consider the common problem setting of an elastic sphere impacting on a flexible beam. In contrast to previous studies, we analyze the modal energy distribution induced by the impact, having in mind the particular application of impact…
Graphene has become in last decades a paradigmatic example of two-dimensional and so-called van-der-Waals layered materials, showing large anisotropy in their physical properties. Here we study the elastic properties and mechanical…
Monte Carlo simulations of mono-- and polydisperse two--dimensional crystals are reported. The particles in the studied system, interacting through hard--core repulsive Yukawa potential, form a solid phase of hexagonal lattice. The elastic…
We propose a new discrete element method supporting general polyhedral meshes. The method can be understood as a lowest-order discontinuous Galerkin method parametrized by the continuous mechanical parameters (Young's modulus and Poisson's…
We report a first-principles study on the elastic, vibrational, and electronic properties of recently synthesized phosphorene. By calculating Gr\"uneisen parameters, we evaluate the frequency shift of Raman/infrared active modes via…
The linear viscoelastic response of flexible polymer solutions in the dilute and semidilute unentangled regimes is investigated using Brownian dynamics simulations. The relaxation modulus and dynamic moduli are computed over a wide range of…
Understanding the coupled thermo-mechanical behaviour of compacted granular beds can benefit various industrial applications, such as pebble bed design in fusion reactors. In this study, a thermo-mechanical discrete element method based on…
A micromechanical approach is set-up to analyse the increase in elastic stiffness related to development of plastic deformation (the elastoplastic coupling concept) occurring during the compaction of a ceramic powder. Numerical simulations…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…
In this work, we show that a recently proposed method for experimental nonlinear modal analysis based on the extended periodic motion concept is well suited to extract modal properties for strongly nonlinear systems (i.e. in the presence of…
The variational discrete element method developed in [28] for dynamic elasto-plastic computations is adapted to compute the deformation of elastic Cosserat materials. In addition to cellwise displacement degrees of freedom (dofs), cellwise…
We present a novel thermodynamically guided, low-noise, time-scale bridging, and pertinently efficient strategy for the dynamic simulation of microscopic models for complex fluids. The systematic coarse-graining method is exemplified for…
One of the most widely used methods for determination of the bending elasticity modulus of model lipid membranes is the analysis of the shape fluctuations of nearly spherical lipid vesicles. The theoretical basis of this analysis is given…