Naphthalene crystal shape prediction from molecular dynamics simulations
Creators
- 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
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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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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
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)