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 …

For over two decades, NaCl nucleation from a supersaturated aqueous solution has been
predicted to occur via a two-step nucleation (TSN) mechanism, ie, two sequential events, the …

Large-scale molecular dynamics simulations (64 000 particles) are used to examine the
microscopic mechanism of crystal nucleation and growth in a slightly supersaturated …

NaCl crystal nucleation from metastable solutions has long been considered to occur
according to a single-step mechanism where the growth in the size and crystalline order of …

Nucleation and crystal growth are important in material synthesis, climate modeling,
biomineralization, and pharmaceutical formulation. Despite tremendous efforts, the …

Molecular dynamics simulations are used to investigate the factors that influence the
nucleation of NaCl crystals in a supersaturated aqueous solution. We describe a …

One of the continuing challenges presented in salt solutions is understanding ion
association reactions driving dynamic demixing from solvation, complexation, and solute …

The seeding method is an approximate approach to investigate nucleation that combines
molecular dynamics simulations with classical nucleation theory. Recently, this technique …

The formation of crystalline nuclei from solution has been shown for many systems to occur
in two steps: the formation of quasidroplets of a disordered intermediate, followed by the …

The initial stages of NaCl dissolution in liquid water have been examined with state-of-the-
art ab initio molecular dynamics and free energy sampling techniques. Our simulations …