Naphthalene crystal shape prediction from molecular dynamics simulations. Issue 21 (9th May 2019)

• Record Type: Journal Article
• Authors: Bjelobrk, Zoran; Piaggi, Pablo M.; Weber, Thilo; Karmakar, Tarak; Mazzotti, Marco; Parrinello, Michele
• Is Part Of: CrystEngComm. Volume 21:Issue 21(2019)
• Page Start: 3280
• Page End: 3288
• Publication Date: 2019-05-09
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/c9ce00380k
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : The crystal shape of naphthalene grown from ethanol solution at constant supersaturation was predicted using state-of-the-art molecular dynamics simulations. 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 {001̄} face grows in a two step two dimensional nucleation mechanism while the considerably faster growing faces {11̄0} and {201̄} grow new layers with a one step two dimensional nucleation mechanism.