The solvation of NaCl in model water with different hydrogen bond strength.
Based on hybrid water models, we design a series of solvent environments with different hydrogen bond strength and study the solvation of NaCl in them. The microstructures and dynamical behaviors of solvents and ion solutes are presented in detail to trace the correlations between the hydrogen bond strength of water and the solvation mechanism of the ions. In the process of the solvation of NaCl, the balance of the competition between breaking original solvent structures and formation of hydration shells around ions is sensitive to the hydrogen bonding ability of water. The results indicate that NaCl is most ideally dissolved in natural water with the strongest hydration effects around both cations and anions. In solvents with both reduced and enhanced hydrogen bond strength, the ions are more inclined to be in contact or aggregate into clusters of different sizes. These phenomena show that appropriate hydrogen bond strength is crucial for water's natural dissolving capacity.
Gu
B
B
The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, People's Republic of China.
Zhang
F S
FS
Wang
Z P
ZP
Zhou
H Y
HY