Related papers: Kinetics of Surface Enrichment: A Molecular Dynami…
We present a zinc-blende lattice gas model of II-VI(001) surfaces, which is investigated by means of Kinetic Monte Carlo (KMC) simulations. Anisotropic effective interactions between surface metal atoms allow for the description of, e.g.,…
Droplet coalescence is ubiquitous in nature and the same time key to various technologies, such as inkjet printing. Here, we report on the coalescence of polymer droplets with different chain lengths coalescing on substrates of different…
A limited mobility nonequilibrium solid-on-solid dynamical model for kinetic surface growth is introduced as a simple description for the morphological evolution of a growing interface under random vapor deposition and surface diffusion…
Molecular self-assembly on surfaces constitutes a powerful method for creating tailor-made surface structures with dedicated functionalities. Varying the intermolecular interactions allows for tuning the resulting molecular structures in a…
In this work we investigate the Fe$_3$O$_4$(001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-functional tight-binding (DFTB) to molecular mechanics (MM).…
A crystal surface which is miscut with respect to a high symmetry plane exhibits steps with a characteristic distance. It is argued that the continuum description of growth on such a surface, when desorption can be neglected, is given by…
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…
Using a Coarse-grained Molecular Dynamics (CMD) approach we study the apparent nonlinear dynamics of water molecules filling/emptying carbon nanotubes as a function of system parameters. Different levels of the pore hydrophobicity give rise…
Enzymes show two distinct transport behaviors in the presence of their substrates in solution. First, their diffusivity enhances with increasing substrate concentration. In addition, enzymes perform directional motion toward regions with…
Molecular dynamics simulations are performed to measure the kinetic coefficient at the solid-liquid interface in pure gold. Results are obtained for the (111), (100) and (110) orientations. Both Au(100) and Au(110) are in reasonable…
In this paper we focus on crystal surfaces led out of equilibrium by a growth or erosion process. As a consequence of that the surface may undergo morphological instabilities and develop a distinct structure: ondulations, mounds or…
This paper is the second in a two-part exposition on {\it surface-directed spinodal decomposition} (SDSD), i.e., the interplay of kinetics of wetting and phase separation at a surface which is wetted by one of the components of a binary…
We consider a one-dimensional elastic membrane, which is pushed by growing filaments. The filaments tend to grow by creating local protrusions in the membrane and this process has surface energy and bending energy costs. Although it is…
We studied scaling in kinetic roughening and phase ordering during growth of binary systems using 1+1 dimensional single-step solid-on-solid model with two components interacting via Ising-like interaction with the strength K. We found that…
Close to a solid surface, the properties of a fluid deviate significantly from their bulk values. In this context, we study the surface adsorption profiles of a symmetric binary liquid confined to a slit pore by means of molecular dynamics…
We develop and present a unified multi-scale model (involving three scales of spatial organisation) to study the dynamics of rigid aggregating particles suspended in a viscous fluid medium and subject to a steady poiseuille flow. At…
In this paper, we investigate the dynamics of surface growth resulting from sedimentation of spherical granular particles in a fluid environment, using experiments and simulations. In the experimental part, spherical polystyrene particles…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…
In this paper we consider the effect of surface heterogeneity on the slippage of fluid, using two complementary approaches. First, MD simulations of a corrugated hydrophobic surface have been performed. A dewetting transition, leading to a…
The three-phase contact line of a droplet on a smooth surface can be characterized by the Young-Dupr\'e equation. It relates the interfacial energies with the macroscopic contact angle $\theta_e$. On the mesoscale, wettability is modeled by…