Dissolution dynamics of NaCl nanocrystal in liquid water
Journal article, 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
Author
Yong Yang
Sheng Meng
Lifang Xu
Enge Wang
Shiwu Gao
University of Gothenburg
PHYSICAL REVIEW E
Vol. 72 1 012602-
Subject Categories
Condensed Matter Physics
DOI
10.1103/PhysRevE.72.012602