Related papers: Spontaneous Crystallization in Systems of Binary H…
Determining fluid-crystal phase boundaries via direct-coexistence methods can be challenging due to the fact that the simulation box can introduce crystal strain. Recently, a direct-coexistence approach was developed which allows one to…
We consider a system of spherical particles interacting by means of a pair potential equal to a finite constant for interparticle distances smaller than the sphere diameter and zero outside. The model may be a prototype for the interaction…
In this work, we use large-scale molecular dynamics simulations coupled to free energy calculations to identify for the first time a limit of stability (spinodal) and a change in the nucleation mechanism in aqueous NaCl solutions. This is a…
As a generic model system of an asymmetric binary fluid mixture, hexadecane dissolved in carbon dioxide is considered, using a coarse-grained bead-spring model for the short polymer, and a simple spherical particle with Lennard-Jones…
In this paper we present a new thermodynamically consistent phase transition model describing the evolution of a liquid substance, e.g., water, in a rigid container $\Omega$ when we freeze the container. Since the density $\varrho_{2}$ of…
We present results from an extensive simulational study of the modulated liquid $\longleftrightarrow$ crystal transition in a 2-d charge-stabilized colloid subject to a 1-d laser field modulation commensurate with the crystalline phase.…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
The stability of a quasicrystalline structure, recently obtained in a molecular-dynamics simulation of rapid cooling of a binary melt, is analyzed for binary hard-sphere mixtures within a density-functional approach. It is found that this…
We report the experimental observation of a square crystalline phase in a vibrated binary mixture of spherical grains. This structure spontaneously forms from a disordered state, consistently with predictions obtained in an equilibrium…
Melting in two-dimensional systems has remained controversial as theory, simulations, and experiments show contrasting results. One issue that obscures this discussion is whether or not theoretical predictions on strictly 2D systems…
We use numerical simulations to understand how random deviations from the ideal spherical shape affect the ability of hard particles to form fcc crystalline structures. Using a system of hard spheres as a reference, we determine the…
The phase behavior of binary fluid mixtures of hard hyperspheres in four and five dimensions is investigated. Spinodal instability is found by using a recent and accurate prescription for the equation of state of the mixture that requires…
We show how to generalize the Lattice Switch Monte Carlo method to calculate the phase diagram of a binary system. A global coordinate transformation is combined with a modification of particle diameters, enabling the multi-component system…
Here we study the kinetics of liquefaction and solidification of thin bismuth films grown on the insulating substrate by the pulsed laser deposited (PLD) and molecular beam epitaxy (MBE) and investigated by in situ electron and X-ray…
We report hybrid lattice Boltzmann (HLB) simulations of the hydrodynamics of an active nematic liquid crystal sandwiched between confining walls with various anchoring conditions. We confirm the existence of a transition between a passive…
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…
This thesis can be divided into two independent parts. In the first part of this thesis, we focus on studying the kinetic pathways of nucleation in colloidal systems. In Chapter 2, we briefly introduce the relevant theory of nucleation,…
Colloidal Laves phases (LPs) of $MgCu_2$ type are promising precursors for diamond structure photonic materials. They have been predicted for hard sphere binary mixtures, but not yet observed. We here report a time resolved static light…
Using large-scale molecular dynamics simulations of a two-component Lennard-Jones model in three dimensions, we show that the late-time dynamics of spinodal decomposition in concentrated binary fluids reaches a viscous scaling regime with a…
The statistical mechanics of phase transitions in dense systems of polydisperse particles presents distinctive challenges to computer simulation and analytical theory alike. The core difficulty, namely dealing correctly with particle size…