Related papers: Ice Formation on Kaolinite: Insights from Molecula…
We examine ice crystal growth from water vapor at temperatures near the melting point, when surface premelting creates a quasiliquid layer at the solid/vapor interface. Recent ice growth measurements as a function of vapor supersaturation…
Bubble nucleation in liquid confined in nanochannel is studied using molecular dynamics simulations and compared against nucleation in the liquid over smooth (i.e. without confinement). Nucleation is achieved by heating part of a surface to…
A kinetic theory of homogeneous crystal nucleation in unary droplets is presented taking into account that a crystal nucleus can form not only in the volume-based mode (with all its facets within the droplet) but also in the…
Ice nucleation from vapor presents a variety of challenges across a wide range of industries and applications including refrigeration, transportation, and energy generation. However, a rational comprehensive approach to fabricating…
We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…
Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition, as the conditions of crystallization lie close to this…
We investigate the nucleation of carbon dioxide (CO$_2$) hydrates from carbon dioxide aqueous solutions by means of molecular dynamics simulations using the TIP4P/Ice and the TraPPE models for water and CO$_2$ respectively. We work at 400…
Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…
The issue of ice accumulation at low-temperature circumstances causes multiple problems and serious damages in many civil infrastructures which substantially influence human daily life. However, despite the significant consideration in…
As one of the most fascinating confined water/ice phenomena, two-dimensional square ice has been extensively studied and experimentally confirmed in recent years. Apart from the unidirectional homogeneous square icing patterns considered in…
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 the role of elasticity-induced facilitation on the dynamics of glass-forming liquids by a coarse-grained two-dimensional model in which local relaxation events, taking place by thermal activation, can trigger new relaxations by…
We investigate the effect of nuclear quantum effects (NQEs) of hydrogen atoms on the elasticity of ice VII at high pressure and ambient temperature conditions using ab initio path-integral molecular dynamics (PIMD) calculations. We find…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
Convective flows coupled with solidification or melting in water bodies play a major role in shaping geophysical landscapes. Particularly in relation to the global climate warming scenario, it is essential to be able to accurately quantify…
We describe a comprehensive model for the formation and morphological development of atmospheric ice crystals growing from water vapor, also known as snow crystals. Our model derives in part from empirical measurements of the intrinsic ice…
A theoretical treatment of deeply supercooled liquids is difficult because their properties emerge from spatial inhomogeneities that are self-induced, transient, and nanoscopic. I use computer simulations to analyse self-induced static and…
Silver iodide is one of the most potent inorganic ice nucleating particles known, a feature generally attributed to the excellent lattice match between its basal Ag-(0001) and I-(000-1) surfaces, and ice. This crystal termination, however,…
Ice is a major component of astrophysical environment - from interstellar molecular clouds through protoplanetary disks to evolved solar systems. Ice and complex organic matter coexist in these environments as well, and it is thought…
When applying a voltage bias across a thin nanopore, localized Joule heating can lead to single bubble nucleation, offering a unique platform for studying nanoscale bubble behavior, which is still poorly understood. Accordingly, we…