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Issue 29, 2011
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Initial stages of salt crystal dissolution determined with ab initio molecular dynamics

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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.

Graphical abstract: Initial stages of salt crystal dissolution determined with ab initio molecular dynamics

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Publication details

The article was received on 06 Apr 2011, accepted on 11 May 2011 and first published on 02 Jun 2011


Article type: Communication
DOI: 10.1039/C1CP21077G
Phys. Chem. Chem. Phys., 2011,13, 13162-13166

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    Initial stages of salt crystal dissolution determined with ab initio molecular dynamics

    L. Liu, A. Laio and A. Michaelides, Phys. Chem. Chem. Phys., 2011, 13, 13162
    DOI: 10.1039/C1CP21077G

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