Chemical Physics Letters, Vol.685, 322-327, 2017
Mechanism of translational jump of a hydrophobic solute in supercooled water: Importance of presolvation
Despite long study of translational jump of solute in supercooled water, a detailed mechanism of this jump is still lacking. Through an analysis of several simulated cage-to-cage jumps of a dissolved hydrophobic solute we find support for a pathway very similar to the proton transport in aqueous solution. Presolvation of water molecules occurs such that the final solvent cage, where the solute arrives through jump, becomes structurally and energetically comparable to the initial cage where the solute was trapped. This mechanism therefore clearly emphasizes the role of solvent for determining the jump occurrence time of a solute in supercooled water. (C) 2017 Elsevier B.V. All rights reserved.