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Naphthalene crystal shape prediction from molecular dynamics simulations

Zoran Bjelobrk1*, Pablo M. Piaggi2, Thilo Weber1, Tarak Karmakar3,4, Marco Mazzotti1, Michele Parrinello3,4

1 Institute of Process Engineering, ETH Zürich, CH-8092, Switzerland

2 Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

3 Facoltà di Informatica, Istituto di Scienze Computationali, Università della Svizzera italiana, via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland

4 Department of Chemistry and Applied Biosciences, ETH Zürich, c/o USI Campus, via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland

* Corresponding authors emails: zoranb@ethz.ch
DOI10.24435/materialscloud:an-gg [version v1]

Publication date: Jul 30, 2020

How to cite this record

Zoran Bjelobrk, Pablo M. Piaggi, Thilo Weber, Tarak Karmakar, Marco Mazzotti, Michele Parrinello, Naphthalene crystal shape prediction from molecular dynamics simulations, Materials Cloud Archive 2020.85 (2020), doi: 10.24435/materialscloud:an-gg.

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.

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Files

File name Size Description
naphthalene_growth.zip
MD5md5:2f45324aa7f59780bd666d9f1029f162
1.0 MiB Setup for simulation of naphthalene face {00-1} growth from ethanol solution at concentration of c = 1.5 nm^{-1}.

License

Files and data are licensed under the terms of the following license: GNU General Public License v3.0 only.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper in which the crystal growth setup is described.)
Z. Bjelobrk, P. M. Piaggi, T. Weber, T. Karmakar, M. Mazzotti, M. Parrinello, CrystEngComm 21, 3280–3288 (2019) doi:10.1039/c9ce00380k

Keywords

crystal growth naphthalene molecular dynamics enhanced sampling molecular crystals constant chemical potential MARVEL/DD1 SNSF ERC

Version history:

2020.85 (version v1) [This version] Jul 30, 2020 DOI10.24435/materialscloud:an-gg