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Non-equilibrium Markov State Modeling (MSM) has recently been proposed [Phys. Rev. E 94, 053001 (2016)] as a possible route to construct a physical theory of sliding friction from a long steady state atomistic simulation: the approach…
We investigate the slip boundary condition for single-phase flow past a chemically patterned surface. Molecular dynamics (MD) simulations show that modulation of fluid-solid interaction along a chemically patterned surface induces a lateral…
Growth occurs in a wide range of systems ranging from biological tissue to additive manufacturing. This work considers surface growth, in which mass is added to the boundary of a continuum body from the ambient medium or from within the…
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
The suppression of friction between sliding objects, modulated or enhanced by mechanical vibrations, is well established. However, the precise conditions of occurrence of these phenomena is not well understood. Here we address these…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
We report a molecular dynamics study of the contact between a rigid solid with a randomly rough surface and an elastic block with a flat surface. We study the contact area and the interfacial separation from small contact (low load) to full…
Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a…
The method of molecular dynamics is used to investigate the distribution of DOBAMBC molecules in a capsule with the fixed border layer. Change of an arrangement of molecules in smectic layers depending on an inclination of molecules on…
Wrinkling of an inextensible elastic lining of an inner-lined tube under imposed pressure is considered. A simple equation modeling the elastic properties of the lining, the pressure, and the soft-substrate forces is derived. This equation…
Even though the study of interfacial phenomena dates back to Laplace and was formalised by Gibbs, it appears that some concepts and relations among them are still causing some confusion and debates in the literature, particularly for…
Molecular dynamics (MD) simulations are employed to investigate the capillary fluctuations of steps on the surface of a model metal system. The fluctuation spectrum, characterized by the wave number ($k$) dependence of the mean squared…
Active solids such as cell collectives, colloidal clusters, and active metamaterials exhibit diverse collective phenomena, ranging from rigid body motion to shape-changing mechanisms. The nonlinear dynamics of such active materials remains…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
Molecular Dynamic (MD) approach is applied to study the converging cylindrical shock waves in a dense Lennard-Jones (LJ) fluid. MD method is based on tracking of the atom motions and hence it has an fundamental advantages over hydrodynamic…
The contact line of a liquid drop on a solid exerts a nanometrically sharp surface traction. This provides an unprecedented tool to study highly localised and dynamic surface deformations of soft polymer networks. One of the outstanding…
Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…
In this article we study the shape of a compact surface of constant mean curvature of Euclidean space whose boundary is contained in a round sphere. We consider the case that the boundary is prescribed or that the surface meets the sphere…
The dropwise condensation underneath a horizontal super-hydrophobic surface having unidirectional wettability gradient is modeled with implication to enhance the rate of condensation. The mathematical model includes nucleation, growth by…