Abstract
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et al., J. Chem. Phys., 2015, 142, 144113]. To bring the crystal growth within the timescale of a molecular dynamics simulation we applied well-tempered metadynamics with a spatially constrained collective variable, which focuses the sampling on the growing layer. We estimated that the resulting steady state crystal shape corresponds to a rhombic prism, which is in line with experiments. Further, we observed that at the investigated supersaturations, the {00[1 with combining macron]} face grows in a two step two dimensional nucleation mechanism while the considerably faster growing faces {1[1 with combining macron]0} and {20[1 with combining macron]} grow new layers with a one step two dimensional nucleation mechanism. Show more
Permanent link
https://doi.org/10.3929/ethz-b-000349772Publication status
publishedExternal links
Journal / series
CrystEngCommVolume
Pages / Article No.
Publisher
Royal Society of Chemistry (RSC)Organisational unit
03575 - Parrinello, Michele (ehemalig) / Parrinello, Michele (former)
03484 - Mazzotti, Marco / Mazzotti, Marco
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