Related papers: Solid phase properties and crystallization in simp…
Liquid crystals with molecules constrained to the tangent bundle of a curved surface show interesting phenomena resulting from the tight coupling of the elastic and bulk free energies of the liquid crystal with geometric properties of the…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
We study the spontaneous nucleation and crystallization of linear and cyclic chains of flexibly connected hard spheres using extensive molecular dynamics simulations. To this end, we present a novel event-driven molecular dynamics…
Dislocation nucleation in homogeneous crystals initially unfolds as a linear symmetry-breaking elastic instability. In the absence of explicit nucleation centers, such instability develops simultaneously all over the crystal and due to the…
The surface phase behavior of binary mixtures of colloidal hard rods in contact with a solid substrate (hard wall) is studied, with special emphasis on the region of the phase diagram that includes the smectic A phase. The colloidal rods…
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 present a density functional study of Lennard-Jones liquids in contact with a nano-corrugated wall. The corresponding substrate potential is taken to exhibit a repulsive hard core and a van der Waals attraction. The corrugation is…
We develop a description of diffusion limited growth in solid-solid transformations, which are strongly influenced by elastic effects. Density differences and structural transformations provoke stresses at interfaces, which affect the phase…
We apply a simple dynamical density functional theory, the phase-field-crystal (PFC) model, to describe homogeneous and heterogeneous crystal nucleation in 2d monodisperse colloidal systems and crystal nucleation in highly compressed Fe…
We use grand canonical transition-matrix Monte Carlo and discontinuous molecular dynamics simulations to generate precise thermodynamic and kinetic data for the equilibrium hard-sphere fluid confined between smooth hard walls. These…
Kinetics of separation between the low and high density phases in a single component Lennard-Jones model has been studied via molecular dynamics simulations, at a very low temperature, in the space dimension $d=2$. For densities close to…
The homogeneous and heterogeneous nucleation of a Lennard-Jones liquid is investigated using the umbrella sampling method. The free energy cost of forming a nucleating droplet is determined as a function of the quench depth, and the saddle…
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 this paper the development of a physically consistent phase-field theory of solidification shrinkage is presented. The coarse-grained hydrodynamic equations are derived directly from the N-body Hamiltonian equations in the framework of…
We present a computer simulation study on the crystal nucleation process in suspensions of hard spheres, fully taking into account the solvent hydrodynamics. If the dynamics of collodial crystallization were purely diffusive, the crystal…
We study the behavior of very thin liquid films wetting homogeneous planar and spherical substrates. In order to describe a simple fluid at very small scales, we employ a classical density functional theory (DFT). Here, we model a fluid…
Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…
A fluid in equilibrium in a finite volume $V$ with particle number $N$ at a density $\rho = N/V$ exceeding the onset density $\rho_f $ of freezing may exhibit phase coexistence between a crystalline nucleus and surrounding fluid. Using a…
The effect of molecule size (excluded volume) and the range of interaction on the surface tension, phase diagram and nucleation properties of a model globular protein is investigated using a combinations of Monte Carlo simulations and…
The density profile and Gibbs adsorption of a near-critical fluid confined between two identical planar walls is studied by means of Monte Carlo simulation and by density functional theory for a Lennard-Jones fluid. By reducing the strength…