Ion-Induced Nucleation: The Importance of Ionic Polarizability

被引:11
作者
Keasler, Samuel J. [1 ]
Kim, Hyunmi [1 ]
Chen, Bin [1 ]
机构
[1] Louisiana State Univ, Baton Rouge, LA 70803 USA
基金
美国国家科学基金会;
关键词
VAPOR-LIQUID NUCLEATION; MOLECULAR-DYNAMICS SIMULATIONS; WATER CLUSTERS; CRITICAL-POINT; FREE-ENERGY; GAS PHASE; AB-INITIO; CONDENSATION; AEROSOLS; SPECTRA;
D O I
10.1021/jp910727e
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We have examined the effect of ionic polarizability on the ion-induced nucleation of water for a broad range of hard-sphere ions. These simulations have shown that polarization has a smaller effect on the nucleation free-energy barrier than it does on the free energies of small clusters and, in some cases, results in higher Gibbs free-energy barriers for the polarizable ions. These findings underscore the importance of considering not only small cluster sizes but the entire nucleation free-energy profile because the free-energy trends at small clusters may not accurately reflect trends in the barrier height.
引用
收藏
页码:4595 / 4600
页数:6
相关论文
共 66 条