相关论文: Single-Speed Molecular Dynamics of Hard Parallel S…
We present molecular dynamics simulations on the slow dynamics of a mixture of big and small soft-spheres with a large size disparity. Dynamics are investigated in a broad range of temperature and mixture composition. As a consequence of…
We study binary mixtures of hard particles, which exclude up to their $k$th nearest neighbors ($k$NN) on the simple cubic lattice and have activities $z_k$. In the first model analyzed, point particles (0NN) are mixed with 1NN ones. The…
We test the performance of a recently proposed fundamental measure density functional of aligned hard cylinders by calculating the phase diagram of a monodisperse fluid of these particles. We consider all possible liquid crystalline…
The crystal-melt interfaces of a binary hard-sphere fluid mixture in coexistence with a single-component hard-sphere crystal is investigated using molecular-dynamics simulation. In the system under study, the fluid phase consists of a…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent…
Numerical solutions of the mode-coupling theory (MCT) equations for a hard-sphere fluid confined between two parallel hard walls are elaborated. The governing equations feature multiple parallel relaxation channels which significantly…
The dynamics in a confined turbulent convection flow is dominated by multiple long-lived macroscopic circulation states, which are visited subsequently by the system in a Markov-type hopping process. In the present work, we analyze the…
The self-assembly of hard polyhedral particles confined to a flat interface is studied using Monte Carlo simulations. The particles are pinned to the interface by restricting their movement in the direction perpendicular to it while…
The hard sphere model is known to show a liquid-solid phase transition, with the solid expected to be either face centered cubic or hexagonal close packed. The difference in free energy between the two structures is very small and various…
We perform systematic simulation experiments on model systems with soft-sphere repulsive interactions to test the predicted dynamic equivalence between soft-sphere liquids with similar static structure. For this we compare the simulated…
First-order phase transitions are characterized by a discontinuous first derivative of the Gibbs free energy, so that volumes and entropies are discontinuous. Such transitions are common in the crystalline state, but extremely rare in…
The $k$-NN hard core lattice gas model on a square lattice, in which the first $k$ next nearest neighbor sites of a particle are excluded from being occupied by another particle, is the lattice version of the hard disc model in two…
Much work has been devoted to analysing thermodynamic models for solid dispersions with a view to identifying regions in the phase diagram where amorphous phase separation or drug recrystallization can occur. However, detailed partial…
We study diffusion of hardcore particles on a one dimensional periodic lattice subjected to a constraint that the separation between any two consecutive particles does not increase beyond a fixed value $(n+1);$ initial separation larger…
The fluid - crystal equilibria of polydisperse mixtures of hard spheres have been studied by computer simulation of the solid phase and using an accurate equation of state for the fluid. A new scheme has been developed to evaluate the…
We study equilibrium properties of a system of particles in two dimensions, interacting with pair and three body potentials, which undergoes a structural transition from a square to a rhombic lattice and thus constitutes a simple model for…
We have carried out molecular dynamics simulations of the crystallization of hard spheres modelling colloidal systems that are studied in conventional and space-based experiments. We use microscopic probes to investigate the effects of…
A two-dimensional system of 10000 hard disks with square periodic boundary conditions, at a density in the middle of the 2-phase region predicted from equation-of-state data, when subjected to a weak external uniform force, is seen to phase…
We study the finite temperature properties of the extended Bose-Hubbard model on a cubic lattice. This model exhibits the so-called supersolid state. To start with, we investigate ordering processes by quantum Monte Carlo simulations, and…