Crystal morphology prediction and morphology variation in NaIO₄ and NaIO₄.3H₂O

Abstract

Attachment energies computed with only Coulomb potentials have been utilized to predict crystal morphologies for NaIO 4 , sodium iodate, and the hydrate NaIO 4 .3H 2 O, sodium iodate trihydrate [actually Na(H 3 O)(IO 3 )(OH) 3 ]. As with other previously studied water-soluble ionic compounds, these two systems exhibit a systematic relationship between the early growth morphology and that of mature crystals; this relationship can in each case be reproduced by adjusting one attachment energy value. Morphology prediction for these two substances is of particular interest because NaIO 4 .3H 2 O is a polar crystal and involves extensive hydrogen bonding, and because obtaining the observed morphology for NaIO 4 involved consideration of solvent desorption at the growing faces.

An examination of binding motifs associated with inter-particle interactions between facetted nano-crystals of acetylsalicylic acid and ascorbic acid through the application of molecular grid-based search methods

“…5), the morphology prediction was adjusted via slight refinement of the crystal central to face distances in order to provide a better match to the experimental results as the simulated crystal was perhaps too plate‐like in nature when compared to observations of the ascorbic acid crystals grown from aqueous solution. Similar corrections of the calculated attachment energies to reconcile computed and experimental crystal growth morphologies have been reported before 48…”

A mechanistic growth model for inorganic crystals: Solid‐state interactions

“…The importance of partial charges of surface atoms on thermodynamics and kinetics of crystal growth has been known for some time. Polar morphologies of sodium chlorate and sodium periodate have been explained, using the attachment energy model, on the basis of different partial charges (calculated using quantum mechanics) on the opposite crystal faces. Knowledge of the partial charges in bulk solid combined with the bond valence model allows the calculation of partial charges in surface positions with different solid‐state coordination.…”