Related papers: Phase and vacancy behaviour of hard "slanted" cube…
We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively,…
Randomly packing spheres of equal size into a container consistently results in a static configuration with a density of ~64%. The ubiquity of random close packing (RCP) rather than the optimal crystalline array at 74% begs the question of…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
We investigate the behaviour of a system of particles with the different character of interaction. The approach makes it possible to describe systems of interacting particles by statistical methods taking into account a spatial…
Equilibrium phase diagrams for neutron star matter at subnuclear densities are obtained at zero temperature. Spherical, rod-like and slab-like nuclei as well as spherical and rod-like nuclear bubbles are taken into account by using a…
We explore phase separation and kinetic arrest in a model active colloidal system consisting of self-propelled, hard-core particles with nonconvex shapes. The passive limit of the model, namely cross-shaped particles on a square lattice,…
We apply a simple dynamical density functional theory, the phase-field crystal (PFC) model of overdamped conservative dynamics, to address polymorphism, crystal nucleation, and crystal growth in the diffusion-controlled limit. We refine the…
A simple model of an active colloid consisting of dumbbell-shaped particles that cyclically change their length without propelling themselves is proposed and analyzed. At nanoscales, it represents an idealization for bacterial cytoplasm or…
We present results from density functional theory and computer simulations that unambiguously predict the occurrence of first-order freezing transitions for a large class of ultrasoft model systems into cluster crystals. The clusters…
We investigate a phase-field-crystal model for homogeneous nucleation. Instead of solving the time evolution of a density field towards equilibrium we use a String Method to identify saddle points in phase space. The saddle points allow to…
The particle density distribution emerging from the solution of the Vlasov equation for relativistic, non-interacting particles with spherically symmetric initial conditions is shown to exhibit a shell-like structure for late fixed times in…
More than twenty years ago, it was predicted that nuclei can adopt interesting shapes, such as rods or slabs, etc., in the cores of supernovae and the crusts of neutron stars. These non-spherical nuclei are referred to as nuclear "pasta".…
We study numerically and analytically the dynamics of a sedimenting suspension of active, reproducing particles, such as growing bacteria in a gravitational field. In steady state we find a non-equilibrium phase transition between a…
Spherical particles confined to a sphere surface cannot pack densely into a hexagonal lattice without defects. In this study, we use hard particle Monte Carlo simulations to determine the effects of continuously deformable shape anisotropy…
We have used Monte Carlo NPT computer simulations to study a system of spherical fan shaped particles made of three hard discs fused along a common diameter. The calculated equation of state indicates a strong, entropy driven, first order…
We analyze the dynamics of a system qubit interacting by means a sequence of pairwise collisions with an environment consisting of just two qubits. We show that the density operator of the qubits approaches a common time averaged…
The coherent process of particle deflection by aligned atomic strings and planes of oriented crystals is accompanied by incoherent scattering by atomic cores. While the coherent particle deflection, described by the axial or planar averaged…
A crystal lattice, when confined to the surface of a cylinder, must have a periodic structure that is commensurate with the cylinder circumference. This constraint can frustrate the system, leading to oblique crystal lattices or to…
The phase diagram of soft spheres with size dispersion has been studied by means of an optimized Monte Carlo algorithm which allows to equilibrate below the kinetic glass transition for all sizes distribution. The system ubiquitously…
In a recent publication we established an analogy between the free energy of a hard sphere system and the energy of an elastic network [1]. This result enables one to study the free energy landscape of hard spheres, in particular to define…