10.1021/acs.jpcb.6b05291.s001
G. Lanaro
G.
Lanaro
G. N. Patey
G. N.
Patey
Birth of NaCl Crystals: Insights from Molecular Simulations
American Chemical Society
2016
cluster size
nucleation events
Molecular Simulations Molecular dynamics simulations
nucleation probability
cluster order
crystal birth
NaCl crystals
influences cluster stability
solidlike NaCl clusters
cluster lifetimes
NaCl Crystals
solidlike order
cluster crystallinity
2016-07-25 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Birth_of_NaCl_Crystals_Insights_from_Molecular_Simulations/3568221
Molecular dynamics simulations are
used to investigate the factors
that influence the nucleation of NaCl crystals in a supersaturated
aqueous solution. We describe a methodology for detecting solidlike
NaCl clusters (potential nuclei) and following their evolution in
time until they achieve nucleation (which is very rare) or dissolve
back into solution. Through an analysis of cluster lifetimes and multiple
nucleation events, we demonstrate that cluster size is not the only
property that influences cluster stability and the probability of
achieving nucleation. We introduce a parameter called cluster crystallinity,
which is a measure of the solidlike order in a particular cluster.
We show that cluster order (as measured by this parameter) has a strong
influence on the lifetime and nucleation probability of clusters of
equal sizes, with the lifetime and probability of nucleation increasing
with increasing crystallinity. These observations remain true for
clusters as small as six ions, showing that the structural factors
are important even at the earliest stages of crystal birth.