Dissolution dynamics of NaCl nanocrystal in liquid water
Artikel i vetenskaplig tidskrift, 2005

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.

TRANSITION

WAVE BASIS-SET

DISSOCIATION

TOTAL-ENERGY CALCULATIONS

SIMULATION

PARTICLE MESH EWALD

INITIO MOLECULAR-DYNAMICS

SOLVATION

SODIUM-CHLORIDE

AQUEOUS-SOLUTION

Författare

Yong Yang

Sheng Meng

Lifang Xu

Enge Wang

Shiwu Gao

Göteborgs universitet

PHYSICAL REVIEW E

Vol. 72 1 012602-

Ämneskategorier

Den kondenserade materiens fysik

DOI

10.1103/PhysRevE.72.012602