Hagberg Daniel, Brdarski Steve, Karlström Gunnar
Department of Theoretical Chemistry, University of Lund, S-221 00 Lund, Sweden.
J Phys Chem B. 2005 Mar 10;109(9):4111-7. doi: 10.1021/jp045081q.
The solvations of positively and negatively charged model ions in water droplets have been studied using Monte Carlo simulations performed with a polarizable intermolecular potential function model. Special focus has been placed on the position of the ion in the water droplet. It was found that the sign of the ionic charge is of minor importance but an increased ionic charge localizes the ion to the central regions of the droplet, whereas a large polarizability and a large ionic radius favor locations close to the surface of the water droplet.
利用具有可极化分子间势函数模型的蒙特卡罗模拟,研究了带正电和负电的模型离子在水滴中的溶剂化作用。特别关注了离子在水滴中的位置。结果发现,离子电荷的正负不太重要,但增加离子电荷会使离子定位于水滴的中心区域,而大的极化率和大的离子半径有利于离子靠近水滴表面。