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Confined granular fluids, placed in a shallow box that is vibrated vertically, can achieve homogeneous stationary states thanks to energy injection mechanisms that take place throughout the system. These states can be stable even at high…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Modeling of pores generation in 2-D with granular grains using molecular dynamics method is reported in this work. Grains with certain diameter distribution are let falling due to gravity. Three configurations (larger diameter on top,…
Granular materials such as sand, powders, and grains are omnipresent in daily life, industrial applications, and earth-science [1]. When unperturbed, they form stable structures that resemble the ones of other amorphous solids like metallic…
In this work we examine the use of metal-organic framework (MOF) systems as host materials for the investigation of glassy dynamics in confined geometry. We investigate the confinement of the molecular glass former glycerol in three…
We investigate dynamical heterogeneities in the collective relaxation of a concentrated microgel system, for which the packing fraction can be conveniently varied by changing the temperature. The packing fraction dependent mechanical…
The diffusion and flow of amorphous materials, such as glasses and granular materials, has resisted a simple microscopic description, analogous to defect theories for crystals. Early models were based on either gas-like inelastic collisions…
The kinetics of dislocations is studied with computer simulation at loadings of different intensity. It is established that the dislocations have a few different structural states. The dislocations "with the micropore" play important role…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
The growth of amorphous TiO2 and anisotropic-polycrystalline ZnO thin-films is studied by means of coarse-grained three-dimensional kinetic Montecarlo simulations under conditions typically encountered in Plasma Enhanced Chemical Vapor…
Synthesizing realistic microstructure images conditioned on processing parameters is crucial for understanding process-structure relationships in materials design. However, this task remains challenging due to limited training micrographs…
We coarse-grain a model of closely-packed ellipses that can vary their aspect ratio to derive continuum equations for materials comprising confluent deformable particles such as epithelial cell layers. We show that contractile nearest…
Metastable nanostructures are kinetically trapped in local energy minima featuring intriguing surface and material properties. To unleash their potential, there is a need for non-equilibrium processes capable of stabilizing a large range of…
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…
We investigate the dynamics of a single, overdamped colloidal particle, which is driven by a constant force through a one-dimensional periodic potential. We focus on systems with large barrier heights where the lowest-order cumulants of the…
It is well known that energy dissipation and finite size can deeply affect the dynamics of granular matter, often making usual hydrodynamic approaches problematic. Here we report on the experi-mental investigation of a small model system,…
The dynamics of a bi-dimensional dense granular packing under cyclic shear is experimentally investigated close to the jamming transition. Measurement of multi-point correlation functions are produced. The self-intermediate scattering…
Microstructured materials, such as architected metamaterials and phononic crystals, exhibit complex wave propagation phenomena due to their internal structure. While full-scale numerical simulations can capture these effects, they are…
This article covers thermodynamic, dynamic, and kinetic models that are suitable for the analysis of wetting, adsorption, and related interfacial phenomena in colloidal and multiphase systems. Particular emphasis is made on describing…