Related papers: The mechanics of solid-state nanofoaming
We study how the binding energy, the vibrational frequencies and the adsorption isotherm of CO on Pd(100) are modified when the solid is subject to uniform strain. The parameters controlling the thermodynamics of adsorption (the adsorption…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
Graphene foams have recently attracted a great deal of interest for their possible use in technological applications, such as electrochemical storage devices, wearable electronics, and chemical sensing. In this work, we present…
The gas permeation behavior in the single crystal of syndiotactic polystyrene (s-PS) S-I form was investigated in detail, in comparison to that in the s-PS $\varepsilon$ form. The S-I form exhibits high CO$_2$/N$_2$ and CO$_2$/CH$_4$…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
Aqueous foams are an important model system that displays coarsening dynamics. Coarsening in dispersions and foams is well understood in the dilute and dry limits, where the gas fraction tends to zero and one, respectively. However, foams…
We present experimental results on the Stokes experiment performed in a 3D dry liquid foam. The system is used as a rheometric tool : from the force exerted on a 1cm glass bead, plunged at controlled velocity in the foam in a quasi static…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Numerical Simulations are employed to create amorphous nano-films of a chosen thickness on a crystalline substrate which induces strain on the film. The films are grown by a vapor deposition technique which was recently developed to create…
The effect of finite temperature $T$ and finite strain rate $\dot\gamma$ on the statistical physics of plastic deformations in amorphous solids made of $N$ particles is investigated. We recognize three regimes of temperature where the…
We measured the binding energy of N$_2$, CO, O$_2$, CH$_4$, and CO$_2$ on non-porous (compact) amorphous solid water (np-ASW), of N$_2$ and CO on porous amorphous solid water (p-ASW), and of NH$_3$ on crystalline water ice. We were able to…
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
MOF/polymer composites have been widely investigated in the past decade for gas separation applications. However, the impact of MOF nanoparticle morphology and size in gas separation have not yet been systematically studied by computer…
Open-cell graphitic foams were fabricated by chemical vapor deposition using nickel templates and their compressive responses were measured over a range of relative densities. The mechanical response required an interpretation in terms of a…
We perform molecular dynamic simulations of liquid nanoparticles deposited on a disordered substrate. The motion of the nanoparticle is characterised by a 'stick and roll' diffusive process. Long simulation times ($\simeq \mu s$), analysis…
Two dimensional simulations of non-cohesive granular matter in a biaxial shear tester are discussed. The effect of particle elasticity on the mechanical behavior is investigated using two complementary distinct element methods (DEM): Soft…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
The role of porous structure and glass density in response to compressive deformation of amorphous materials is investigated via molecular dynamics simulations. The disordered, porous structures were prepared by quenching a high-temperature…
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries,…
Direct modeling of porous materials under shock is a complex issue. We investigate such a system via the newly developed material-point method. The effects of shock strength and porosity size are the main concerns. For the same porosity,…