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research article

Naphthalene crystal shape prediction from molecular dynamics simulations

Bjelobrk, Zoran
•
Piaggi, Pablo M.  
•
Weber, Thilo
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June 7, 2019
Crystengcomm

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) over bar} face grows in a two step two dimensional nucleation mechanism while the considerably faster growing faces {1 (1) over bar0} and {20 (1) over bar} grow new layers with a one step two dimensional nucleation mechanism.

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Type
research article
DOI
10.1039/c9ce00380k
Web of Science ID

WOS:000471020900003

Author(s)
Bjelobrk, Zoran
Piaggi, Pablo M.  
Weber, Thilo
Karmakar, Tarak
Mazzotti, Marco
Parrinello, Michele
Date Issued

2019-06-07

Published in
Crystengcomm
Volume

21

Issue

21

Start page

3280

End page

3288

Subjects

Chemistry, Multidisciplinary

•

Crystallography

•

Chemistry

•

Crystallography

•

growth

•

gromacs

•

metadynamics

•

morphology

•

urea

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
IMX  
Available on Infoscience
June 27, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/158580
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