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Naphthalene crystal shape prediction from molecular dynamics simulations

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Abstract

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 with combining macron]} face grows in a two step two dimensional nucleation mechanism while the considerably faster growing faces {1[1 with combining macron]0} and {20[1 with combining macron]} grow new layers with a one step two dimensional nucleation mechanism.

Graphical abstract: Naphthalene crystal shape prediction from molecular dynamics simulations

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Publication details

The article was received on 14 Mar 2019, accepted on 29 Apr 2019 and first published on 30 Apr 2019


Article type: Paper
DOI: 10.1039/C9CE00380K
CrystEngComm, 2019, Advance Article
  • Open access: Creative Commons BY-NC license
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    Naphthalene crystal shape prediction from molecular dynamics simulations

    Z. Bjelobrk, P. M. Piaggi, T. Weber, T. Karmakar, M. Mazzotti and M. Parrinello, CrystEngComm, 2019, Advance Article , DOI: 10.1039/C9CE00380K

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