Zoran Bjelobrk^1*, Pablo M. Piaggi², Thilo Weber¹, Tarak Karmakar^3,4, Marco Mazzotti¹, Michele Parrinello^3,4

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.

Materials Cloud sections using this data

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}.

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External references

Keywords

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