相关论文: Molecular dynamics simulation of binary hard-spher…

In experimental systems, colloidal particles are virtually always at least somewhat polydisperse, which can have profound effects on their ability to crystallize. Unfortunately, accurately predicting the effects of polydispersity on phase…

Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range…

The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…

We present a classical molecular-dynamics study of the collective dynamical properties of the coexisting liquid phase at equilibrium body-centered cubic (BCC) Fe crystal-melt interfaces. For the three interfacial orientations (100), (110),…

We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by either Newtonian or overdamped Langevin dynamics, together…

In this paper we present the results of a large-scale numerical investigation of structural properties of a model of cell membrane, simulated as a bilayer of flexible molecules in vacuum. The study was performed by carrying out extensive…

We present a technique for analyzing the full three-dimensional density profiles of a planar crystal-fluid interface in terms of density modes. These density modes can also be related to crystallinity order parameter profiles which are used…

In this work the systems composed of particles interacting with hard potential are investigated. These systems feature certain modifications to the crystal structure - selected particles are replaced with ones that differ slightly in their…

For sedimenting colloidal hard spheres, the propagation and broadening of the crystal-fluid interface is studied by Brownian dynamics computer simulations of an initially homogeneous sample. Two different types of interface broadenings are…

We carried out three-dimensional simulations, with about 1.4 million particles, of phase segregation in a low density binary fluid mixture, described mesoscopically by energy and momentum conserving Boltzmann-Vlasov equations. Using a…

The interface stresses at of the solid-melt interface are, in general, anisotropic. The anisotropy in the interfacial stress can be evaluated using molecular dynamics (MD) and phase field crystal (PFC) models. In this paper, we report our…

We analyze the evaporation and condensation of spherical and cylindrical HI clouds of the cold neutral medium surrounded by the warm neutral medium. Because the interstellar medium including those two phases is well described as a thermally…

Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…

We use Molecular Dynamics combined with Dissipative Particle Dynamics to construct a model of a binary mixture where the two species differ only in their dynamic properties (friction coefficients). For an asymmetric mixture of slow and fast…

We consider binary mixtures of soft repulsive spherical particles and calculate the depletion interaction between two big spheres mediated by the fluid of small spheres, using different theoretical and simulation methods. The validity of…

Interfaces between two fluids are ubiquitous and of special importance for industrial applications, e.g., stabilisation of emulsions. The dynamics of fluid-fluid interfaces is difficult to study because these interfaces are usually…

The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…

This study proposes a new method for predicting the crystal-melt interfacial free energy ($\gamma$) using the Ginzburg-Landau (GL) model, enhanced by atomistic simulation data for more accurate density wave profiles. The analysis focuses on…

The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…

We investigate the response of a system of hard spheres to two classes of perturbations over a range of densities spanning the fluid, crystalline, and glassy regimes within a molecular dynamics framework. Firstly, we consider the relaxation…