相关论文: Computer simulation studies of finite-size broaden…
A combination of fundamental measure density functional theory and Monte Carlo computer simulation is used to determine the orientation-resolved interfacial tension and stiffness for the equilibrium hard-sphere crystal-fluid interface.…
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…
Molecular dynamics simulations are performed to study the [100] and [111] orientations of the crystal-melt interface between an ordered two-component hard sphere with a NaCl structure and its coexisting binary hard-sphere fluid. The…
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 examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary hard-sphere system. This study is an extension of our…
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…
The phase field theory of crystal nucleation described in [L. Granasy, T. Borzsonyi, T. Pusztai, Phys. Rev. Lett. 88, 206105 (2002)] is applied for nucleation in hard--sphere liquids. The exact thermodynamics from molecular dynamics is…
We study, by means of computer simulations, the crystal-melt interface of three different systems: hard-spheres, Lennard Jones and the TIP4P/2005 water model. In particular, we focus on the dynamics of surface waves. We observe that the…
We review and compare recent work on the properties of fluctuating interfaces between nematic and isotropic liquid-crystalline phases. Molecular dynamics and Monte Carlo simulations have been carried out for systems of ellipsoids and hard…
The phase-field-crystal model is used to access the structure and thermodynamics of interfaces between two coexisting liquid crystalline phases in two spatial dimensions. Depending on the model parameters there is a variety of possible…
We review theoretical and simulational approaches to the description of equilibrium bulk crystal and interface properties as well as to the nonequilibrium processes of homogeneous and heterogeneous crystal nucleation for the simple model…
We present a tethered Monte Carlo simulation of the crystallization of hard spheres. Our method boosts the traditional umbrella sampling to the point of making practical the study of constrained Gibb's free energies depending on several…
Hard-sphere fluids confined between parallel plates a distance $D$ apart are studied for a wide range of packing fractions, including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional…
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 study the phase behavior of hard spheres confined between two parallel hard plates using extensive computer simulations. We determine the full equilibrium phase diagram for arbitrary densities and plate separations from one to five…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
The hard sphere crystal-liquid interfacial free energy, ($\gamma_{\rm cl}$), is determined from molecular dynamics simulations using a novel thermodynamic integration (TI) scheme. The advantage of this TI scheme compared to previous methods…
Evidence for capillary waves at a liquid/vapor interface are presented from extensive molecular dynamics simulations of a system containing up to 1.24 million Lennard-Jones particles. Careful measurements show that the total interfacial…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
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…