Related papers: Naphthalene crystal shape prediction from molecula…
We examine the growth of crystals from vapor. We assume that the Wulff shape is a prism with a hexagonal base. The Gibbs-Thomson correction on the crystal surface is included in the model. Assuming that the-initial crystal has an admissible…
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a…
We present a molecular dynamics simulation method for the computation of the solubility of organic crystals in solution. The solubility is calculated based on the equilibrium free energy difference between the solvated solute and its…
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…
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 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…
A mathematical model to describe the growth of an arbitrarily large number of nanocrystals from solution is presented. First, the model for a single particle is developed. By non-dimensionalising the system we are able to determine the…
Crystallization during droplet evaporation gives rise to complex, self-organized structures, yet the mechanisms underlying the emergence of ordered functional phases remain poorly understood. In this study, we present a comprehensive,…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic…
We have carried out computer simulations of overcompressed suspensions of hard monodisperse ellipsoids and observed their crystallization dynamics. The system was compressed very rapidly in order to reach the regime of slow, glass-like…
NaCl crystal nucleation from metastable solutions has long been considered to occur according to a single-step mechanism. Recent experimental observations suggest that NaCl crystals emerge from disordered intermediates which is seemingly at…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
Molecular process of crystallization from an oriented amorphous state was reproduced by molecular dynamics simulation for a realistic polyethylene model. Initial oriented amorphous state was obtained by uniaxial drawing an isotropic glassy…
Supersaturation is the fundamental parameter driving crystal formation, yet its dynamics during the growth of colloidal nanocrystals (NCs) are poorly understood. Experimental characterization of supersaturation in colloidal syntheses has…
We report a new approach to achieve growth of highly crystalline nickel nanoparticles over an extended range of sizes (up to 100 nm in diameter) and time scales (up to several hours) by diffusional transport of constituent atoms. The…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
The ability to predict the morphology of crystals formed by chemical reactions is of fundamental importance for the shape-controlled synthesis of nanostructures. Based on the atomistic mechanism for crystal growth under different driving…
We have developed an efficient and unconditionally energy-stable method for simulating droplet formation dynamics. Our approach involves a novel time-marching scheme based on the scalar auxiliary variable technique, specifically designed…
We report a study on the kinetics of drying of a droplet of aqueous gelatin containing sodium chloride. The process of drying recorded on video, clearly shows different regimes of growth leading to a variety of crystalline patterns. Large…