Naphthalene crystal shape prediction from molecular dynamics simulations

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} face grows in a two step two dimensional nucleation mechanism while the considerably faster growing faces {1-10} and {20-1} grow new layers with a one step two dimensional nucleation mechanism.

Identifier
Source https://archive.materialscloud.org/record/2020.85
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:475
Provenance
Creator Bjelobrk, Zoran; Piaggi, Pablo M.; Weber, Thilo; Karmakar, Tarak; Mazzotti, Marco; Parrinello, Michele
Publisher Materials Cloud
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; GNU General Public License v3.0 only https://spdx.org/licenses/GPL-3.0-only.html
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering