title: Transient Polymorphism in NaCl.
abstract: We introduce a new collective variable (CV) that can be used to increase the frequency with which nucleation events are observed in biased atomistic simulations. This CV forces the ions to aggregate into clusters but does not force the ions to order themselves in a particular pattern. We perform metadynamics simulations using this CV in order to examine nucleation in a solution of sodium chloride and find that for small cluster sizes the usual bulk rocksalt structure is less stable than a structure that resembles wurtzite.
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.|Facoltá di Informatica, Istituto di Scienze Computazionali, Universitá della Svizzera Italiana Via G. Buffi 13, 6900 Lugano, Switzerland.
authors.forename: Federico
authors.initials: F
authors.lastname: Giberti
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.|Facoltá di Informatica, Istituto di Scienze Computazionali, Universitá della Svizzera Italiana Via G. Buffi 13, 6900 Lugano, Switzerland.|Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, Belfast, BT7 1NN, Northern Ireland, United Kingdom.
authors.forename: Gareth A
authors.initials: GA
authors.lastname: Tribello
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.|Facoltá di Informatica, Istituto di Scienze Computazionali, Universitá della Svizzera Italiana Via G. Buffi 13, 6900 Lugano, Switzerland.
authors.forename: Michele
authors.initials: M
authors.lastname: Parrinello