2026-06-20T15:00:28Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:475 2020-07-30T21:50:30Z openaire_data community-mcarchive

Bjelobrk, Zoran Bjelobrk, Zoran Piaggi, Pablo M. Weber, Thilo Karmakar, Tarak Mazzotti, Marco Parrinello, Michele 2020-07-30 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. application/zip text/markdown https://doi.org/10.24435/materialscloud:an-gg oai:materialscloud.org:475 mcid:2020.85 eng Materials Cloud https://doi.org/10.1039/c9ce00380k https://doi.org/10.1039/C9CE00380K https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:k6-ve info:eu-repo/semantics/openAccess GNU General Public License v3.0 only https://www.gnu.org/licenses/gpl-3.0-standalone.html crystal growth naphthalene molecular dynamics enhanced sampling molecular crystals constant chemical potential MARVEL/DD1 SNSF ERC Naphthalene crystal shape prediction from molecular dynamics simulations info:eu-repo/semantics/other