1. Naphthalene crystal shape prediction from molecular dynamics simulations
- Author
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Thilo Weber, Michele Parrinello, Zoran Bjelobrk, Tarak Karmakar, Marco Mazzotti, and Pablo M. Piaggi
- Subjects
Supersaturation ,Steady state ,Materials science ,Metadynamics ,Nucleation ,Crystal growth ,02 engineering and technology ,General Chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,0104 chemical sciences ,Crystal ,Molecular dynamics ,Chemical physics ,General Materials Science ,Prism ,0210 nano-technology - 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} face grows in a two step two dimensional nucleation mechanism while the considerably faster growing faces {10} and {20} grow new layers with a one step two dimensional nucleation mechanism.
- Published
- 2019
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