Related papers: Polymorph selection during crystallization of a mo…
There are rich emergent phase behaviors in non-equilibrium active systems. Flocking and clustering are two representative dynamic phases. The relationship between these two phases is still unclear. In the paper, we numerically investigate…
We review our recent modeling of crystal nucleation and polycrystalline growth using a phase field theory. First, we consider the applicability of phase field theory for describing crystal nucleation in a model hard sphere fluid. It is…
We consider the crystallization problem for a finite one-dimensional collection of identical hard spheres in a periodic energy landscape. This issue arises in connection with the investigation of crystalline states of ionic dimers, as well…
We study the phase ordering dynamics of a two dimensional model colloidal solid using molecular dynamics simulations. The colloid particles interact with each other with a Hamaker potential modified by the presence of equatorial "patches"…
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths,…
Using computer simulations we investigate the homogeneous crystal nucleation in suspensions of colloidal hard dumbbells. The free energy barriers are determined by Monte Carlo simulations using the umbrella sampling technique. We calculate…
The phase diagram of crystalline bilayers of particles interacting via a Yukawa potential is calculated for arbitrary screening lengths and particle densities. Staggered rectangular, square, rhombic and triangular structures are found to be…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…
Using Brownian dynamics computer simulations we show that a two-dimensional suspension of self-propelled ("active") colloidal particles crystallizes at sufficiently high densities. Compared to the equilibrium freezing of passive particles…
A thermodynamically consistent density functional-perturbation theory is used to study the isostructural solid-to-solid transition which takes place in the hard sphere/attractive Yukawa system when the Yukawa tail is sufficiently…
In a cluster crystal, each lattice site is occupied by multiple soft-core particles. As the number density is increased at zero temperature, a `cascade' of isostructural phase transitions can occur between states whose site occupancy…
We study the phase behaviour of a binary mixture of colloidal hard spheres and freely-jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and coworkers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal…
The effective interaction between two planar walls immersed in a fluid is investigated by use of Density Functional Theory in the super-critical region of the phase diagram. A hard core Yukawa model of fluid is studied with special…
We study numerically the crystallization of a hard-sphere mixture with 8\% polydispersity. Although often used as a model glass former, for small system sizes we observe crystallization in molecular dynamics simulations. This opens the…
Polymer blends offer an exciting material for various potential applications due to their tunable properties by varying constituting components and their relative composition. Our simulation results unravel an intrinsic relationship between…
Despite its fundamental and technological importance, a microscopic understanding of the crystallization process is still elusive. By computer simulations of the hard-sphere model we reveal the mechanism by which thermal fluctuations drive…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
The crystallization of a binary system is investigated in computer model which takes into account a temperature dependence of diffusion coefficient and a nonequilibrium partition of dissolved component of the alloy. The dependence of…
Ultrasoft colloids typically do not spontaneously crystallize, but rather vitrify, at high concentrations. Combining in-situ rheo-SANS experiments and numerical simulations we show that shear facilitates crystallization of colloidal star…
We develop a framework for understanding the difference between strong and fragile behavior in the dynamics of glass-forming liquids from the properties of the potential energy landscape. Our approach is based on a master equation…