title: Initial stages of salt crystal dissolution determined with ab initio molecular dynamics.
abstract: The initial stages of NaCl dissolution in liquid water have been examined with state-of-the-art ab initio molecular dynamics and free energy sampling techniques. Our simulations reveal a complex multi-step process triggered by the departure of Cl ions from the lattice, with a well-defined intermediate state wherein departing ions are partially solvated but remain in contact with the crystal. The polarizability of Cl(-) is identified as the source of the anion's preferential initial dissolution, an effect which leads a forcefield based description of NaCl dissolution to fail to identify a preference for Cl over Na dissolution.
authors.affiliation: London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, UK.
authors.forename: Li-Min
authors.initials: LM
authors.lastname: Liu
authors.forename: Alessandro
authors.initials: A
authors.lastname: Laio
authors.forename: Angelos
authors.initials: A
authors.lastname: Michaelides