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Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
The slow flow of amorphous solids exhibits striking heterogeneities: swift localised particle rearrangements take place in the midst of a more or less homogeneously deforming medium. Recently, experimental as well as numerical work has…
In flat geometries, two dimensional hexatic order has only a minor effect on capillary waves on a liquid substrate and on undulation modes in lipid bilayers. However, extended bond orientational order alters the long wavelength spectrum of…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
Self-assembly of particles with short-range attraction and long-range repulsion (SALR) interactions on a flat and on a spherical surface is compared. Molecular dynamics (MD) simulations are performed for the two systems having the same area…
The discovery of high-density liquid (HDL) and low-density liquid (LDL) water has been a major success of molecular simulations, yet extending this analysis to interfacial water is challenging due to conventional order parameters assuming…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles in aqueous solution, of diameter 4.4 nm with four different background electrolyte concentrations, to extract the mean force acting between the…
Within the atom-vacancy exchange mechanism in a nearest-neighbor interaction model we investigate the kinetics of surface-induced ordering processes close to the (001) surface of an fcc A_3B-alloy. After a sudden quench into the ordered…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
We carry out Monte Carlo simulations to investigate the effect of molecular shape on liquid-crystal order. In our approach, each model mesogen consists of several soft spheres bonded rigidly together. The arrangement of the spheres may be…
The stationary nonempirical simulations of Na+(H2O)n clusters with n in a range of 28 to 51 carried out at the density functional level with a hybrid B3LYP functional and the Born-Oppenheimer molecular dynamics modeling of the size selected…
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…
Spatiotemporal patterns in multicellular systems are important to understanding tissue dynamics, for instance, during embryonic development and disease. Here, we use a multiphase field model to study numerically the behavior of a…
Indentation has been widely used for investigating the mechanical behavior of glasses. However, how the various microscopic properties (such as atomic structure and mechanics) of glass evolve from the immediate contact with the indenter to…
The contrasting melting behavior of different surface orientations in metals can be explained in terms of a repulsive or attractive effective interaction between the solid-liquid and the liquid-vapor interface. We show how a crucial part of…
Molecular dynamical (MD) simulations are performed to simulate two dimensional vibrofluidized granular materials in this work. Statistics on simulation results indicate that there exist shocks propagating upward in each vibrating cycle.…
Soft solids and their surface deformations control the response of many natural and artificial systems. Yet, their underlying properties are vigorously debated, particularly for polymer networks. While molecular-scale theories predict no…
We present an extensive but concise review of our present understanding, largely based on theory and simulation work from our group, on the equilibrium behavior of solid surfaces and nanosystems close to the bulk melting point. In the first…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…
The paper considers the dynamics of the spreading liquid droplets after impact on a solid surface. The dynamics of a drop falling on a solid surface is shown using numerical simulation based on the solution of 2D and 3D Navier-Stokes…