Dissolution dynamics of NaCl nanocrystal in liquid water

• The dissolution dynamics of a NaCl nanocrystal in liquid water was studied using molecular dynamics simulations. The dissolution process was found to start with a Cl- ion at a corner site, followed by a Na+ ion nearby. Both show directional preference in the dissolution path. An ion sequence with alternating charge, i.e., Cl-, Na+, Cl-, Na+, etc. was found to dominate the dissolution process. This image can be understood from the ionic hydration structures and the Coulomb interaction between the ions.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

TRANSITION

WAVE BASIS-SET

DISSOCIATION

TOTAL-ENERGY CALCULATIONS

SIMULATION

PARTICLE MESH EWALD

INITIO MOLECULAR-DYNAMICS

SOLVATION

SODIUM-CHLORIDE

AQUEOUS-SOLUTION

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; PARTICLE MESH EWALD; WAVE BASIS-SET; SODIUM-CHLORIDE; AQUEOUS-SOLUTION; TRANSITION; SIMULATION; DISSOCIATION; SOLVATION

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