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The present work focuses on the processes of chiral amplification that lead to the rapid growth of the enantiomeric excess in a solution, utilizing a lattice model and a suitable Glauber dynamics. The initial conditions stem from a racemic…
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…
Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the…
We demonstrate the stencil growth of nanoscale patterns using molecular dynamic simulation. A comparison has been made to a film grown by identical conditions without a stencil. It is shown that in the case of nanoscale proximity between…
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…
This article reviews the basic computational techniques for carrying out multi-scale simulations using statistical methods, with the focus on simulations of epitaxial growth. First, the statistical-physics background behind Monte Carlo…
We present a dynamical model of crystal growth, in which it is possible to reliably achieve asymmetric products, beginning from symmetric initial conditions and growing within an isotropic environment. The asymmetric growth is the result of…
A widely spread method of crystal preparation is to precipitate it from a supersaturated solution. In such a process, control of solution concentration is of paramount importance. Nucleation process, polymorph selection, and crystal habits…
We study crystal growth inside an infinite octant on a cubic lattice. The growth proceeds through the deposition of elementary cubes into inner corners. After re-scaling by the characteristic size, the interface becomes progressively more…
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the composition of the system changes during the simulation time.…
Solidification is an important process in many alloy processing routes. The solidified microstructure of alloys is usually made up of dendrites, eutectics or a combination of both. The evolving morphologies are largely determined by the…
A comprehensive modeling and simulation study of the first-order isotropic/smectic-A transition is presented and applied to phase diagram computation and two-dimensional spherulite growth. An approach based on nonlinear optimization, that…
In the growth of bacterial colonies, a great variety of complex patterns are observed in experiments, depending on external conditions and the bacterial species. Typically, existing models employ systems of reaction-diffusion equations or…
Cytotoxic chemotherapy is a common treatment for advanced prostate cancer. These tumors are also known to rely on angiogenesis, i.e., the growth of local microvasculature via chemical signaling produced by the tumor. Thus, several clinical…
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 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…
Experiments and simulations are used to study the kinetics of crystal growth in a mixture of magnetic and nonmagnetic particles suspended in ferrofluid. The growth process is quantified using both a bond order parameter and a mean domain…
Crystal growth and crystal coalescence processes in supercooled systems strongly depend on the concentration of crystallization centers. We perform atomistic dynamics simulations of the crystallization process in the ultrathin metallic film…
Crystallization processes at the mesoscopic scale, where faceted, dendritic growth, and multigrain formation can be observed, are of particular interest within materials science and metallurgy. These processes are highly nonlinear,…
Most substances can crystallise into two or more different crystal lattices, called polymorphs. Despite this, there are no systems in which we can quantitatively predict the probability of one competing polymorph forming, instead of the…