<?xml version='1.0' encoding='utf-8'?>
<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
<dc:creator>Bjelobrk, Zoran</dc:creator>
<dc:creator>Piaggi, Pablo M.</dc:creator>
<dc:creator>Weber, Thilo</dc:creator>
<dc:creator>Karmakar, Tarak</dc:creator>
<dc:creator>Mazzotti, Marco</dc:creator>
<dc:creator>Parrinello, Michele</dc:creator>
<dc:date>2020-07-30</dc:date>
<dc:description>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.</dc:description>
<dc:identifier>https://archive.materialscloud.org/record/2020.85</dc:identifier>
<dc:identifier>doi:10.24435/materialscloud:an-gg</dc:identifier>
<dc:identifier>mcid:2020.85</dc:identifier>
<dc:identifier>oai:materialscloud.org:475</dc:identifier>
<dc:language>en</dc:language>
<dc:publisher>Materials Cloud</dc:publisher>
<dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
<dc:rights>GNU General Public License v3.0 only https://spdx.org/licenses/GPL-3.0-only.html</dc:rights>
<dc:subject>crystal growth</dc:subject>
<dc:subject>naphthalene</dc:subject>
<dc:subject>molecular dynamics</dc:subject>
<dc:subject>enhanced sampling</dc:subject>
<dc:subject>molecular crystals</dc:subject>
<dc:subject>constant chemical potential</dc:subject>
<dc:subject>MARVEL/DD1</dc:subject>
<dc:subject>SNSF</dc:subject>
<dc:subject>ERC</dc:subject>
<dc:title>Naphthalene crystal shape prediction from molecular dynamics simulations</dc:title>
<dc:type>Dataset</dc:type>
</oai_dc:dc>