Bjelobrk, ZoranPiaggi, Pablo M.Weber, ThiloKarmakar, TarakMazzotti, MarcoParrinello, Michele2019-06-272019-06-272019-06-272019-06-0710.1039/c9ce00380khttps://infoscience.epfl.ch/handle/20.500.14299/158580WOS:000471020900003We 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.Chemistry, MultidisciplinaryCrystallographyChemistryCrystallographygrowthgromacsmetadynamicsmorphologyureatext::journal::journal article::research article