Related papers: Multiple Pathways in NaCl Homogeneous Crystal Nucl…
Molecule- and particle-based simulations provide the tools to test, in microscopic detail, the validity of classical nucleation theory. In this endeavour, determining nucleation mechanisms and rates for phase separation requires an…
As typical complex liquids, ionic liquids (ILs) exhibit phases beyond the description of simple liquid theories. In particular, with an intermediate cationic side-chain length, ILs can form the nanoscale segregated liquid (NSL) phase, which…
The thermodynamics of strongly anisotropic crystalline surfaces is analogous to that of a binary mixture exhibiting phase separation. On a metastable planar surface, formation of stable orientations requires a nucleation process, in which…
Understanding the mechanisms underlying crystal formation is crucial. For most systems, crystallization typically goes through a nucleation process that involves dynamics that happen at short time and length scales. Due to this, molecular…
Control of the crystallization process at the microscopic level makes it possible to generate the nanocrystalline samples with the desired structural and morphological properties, that is of great importance for modern industry. In the…
Bottom-up assembly of nanocrystals (NCs) into ordered arrays, or superlattices (SLs), is a promising route to design materials with new functionalities, but the degree of control over assembly into functional structures remains challenging.…
Systems with long-range interactions when quenced into a metastable state near the pseudo-spinodal exhibit nucleation processes that are quite different from the classical nucleation seen near the coexistence curve. In systems with…
Nucleation is generally viewed as a structural fluctuation that passes a critical size to eventually become a stable emerging new phase. However, this concept leaves out many details, such as changes in cluster composition and competing…
Understanding the mechanism of nucleation of the stable phase inside the metastable parent phase during a first order phase transition has been a subject of outstanding interest in natural science. The problem becomes even more challenging…
Nucleation phenomena commonly observed in our every day life are of fundamental, technological and societal importance in many areas, but some of their most intimate mechanisms remain however to be unraveled. Crystal nucleation, the early…
The dynamics of homogeneous nucleation and growth of crystalline nickel from the super-cooled melt is examined during rapid quenching using molecular dynamics and a modified embedded atom method potential. The character of the critical…
Microcanonical critical droplet theory and molecular dynamics simulations are used to examine static coexistence between solid and liquid phases in nanoscale lead clusters. It is shown that the theory predicts the existence of a metastable…
Dynamical density functional simulations reveal structural aspects of crystal nucleation in undercooled liquids: the first appearing solid is amorphous, which promotes the nucleation of bcc crystals, but suppresses the appearance of the fcc…
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…
We address the crystallization of monodisperse hard spheres in terms of the properties of finite- size crystalline clusters. By means of large scale event-driven Molecular Dynamics simulations, we study systems at different packing…
Nematic liquid crystals confined to geometrically as well as chemically patterned substrate on one end and a flat substrate with strong anchoring on the other is studied using non-Boltzmann Monte Carlo methods. We observe significant…
The interplay between densification and positional ordering during the process of crystal nucleation is a greatly investigated topic. Even for the simplest colloidal model -- hard spheres -- there has been much debate regarding the…
Identifying nucleation pathway is important for understanding the kinetics of first-order phase transitions in natural systems. In the present work, we study nucleation pathway of the Ising model in homogeneous and heterogeneous networks…
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et…
The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such factors in the crystallization process of gold, silver, and…