Related papers: Multiscale simulation of three-dimensional thin-fi…
We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and attract one component of the mixture (A)…
We perform molecular dynamics simulations of a supported molecular thin film. By varying thickness and temperature, we observe anisotropic mobility as well as strong gradients of both the vibrational motion and the structural relaxation…
We have developed a new multiscale simulation technique to investigate history-dependent flow behavior of entangled polymer melt, using a smoothed particle hydrodynamics simulation with microscopic simulators that account for the dynamics…
We investigate the encapsulation of water by a thin elastic film as a minimal model of elastocapillary self-folding with fluid transport. An equilateral triangular polydimethylsiloxane film is lifted quasi-statically from a water surface,…
A detailed formulation for the effects of the surface integrity, i.e. surface topography, surface metallurgy, and surface mechanical properties, on the mechanics of ultra-thin films is proposed in the framework of linear elasticity. In this…
By using ab-initio-accurate force fields and molecular dynamics simulations we demonstrate that the layer stiffness has profound effects on the superlubricant state of two-dimensional van der Waals heterostructures. These are engineered to…
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…
Image acquisition techniques such as micro-computed tomography are nowadays widely available. Quantitative analysis of the resulting 3D image data enables geometric characterization of the micro-structure of materials. Stochastic geometry…
We have studied the breakup and subsequent fluid flow in very thin films of partially wetting liquid on solid substrates, using molecular dynamics simulations. The liquid is made of short chain molecules interacting with Lennard-Jones…
We apply a previously developed asymptotic model (J. Fluid. Mech. 915, A133 (2021)) to study instabilities of free surface films of nanometric thickness on thermally conductive substrates in two and three spatial dimensions. While the…
Robust empirical constitutive laws for granular materials in air or in a viscous fluid have been expressed in terms of timescales based on the dynamics of a single particle. However, some behaviours such as viscosity bifurcation or shear…
Confinement breaks the translational symmetry of materials. Such symmetry breaking can be used to obtain configurations that are not otherwise accessible in the bulk. Here, we explore the effect of substrate-liquid interactions on the…
The multiscale gap-tooth scheme uses a given microscale simulator of complicated physical processes to enable macroscale simulations by computing only only small sparse patches. This article develops the gap-tooth scheme to the case of…
We present the results of large scale simulations of 4th order nonlinear partial differential equations of dif- fusion type that are typically encountered when modeling dynamics of thin fluid films on substrates. The simulations are based…
Simulations of the kinetic friction due to a layer of adsorbed molecules between two crystalline surfaces are presented. The adsorbed layer naturally produces friction that is consistent with Amontons' laws and insensitive to parameters…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
Multiscale simulation methods have been developed based on the local stress sampling strategy and applied to three flow problems with different difficulty levels: (a) general flow problems of simple fluids, (b) parallel (one-dimensional)…
We propose a general multiscale approach for the mechanical behavior of three-dimensional networks of macromolecules undergoing strain-induced unfolding. Starting from a (statistically based) energetic analysis of the macromolecule…
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…
Using molecular dynamics based on Langevin equations with a coordinate- and velocity-dependent damping coefficient, we study the frictional properties of a thin layer of "soft" lubricant (where the interaction within the lubricant is weaker…