Dissecting the stabilization of iodide at the air-water interface into components: A free energy analysis
Dissecting the stabilization of iodide at the air-water interface into components: A free energy analysis
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DOI：
10.1016/j.cplett.2005.12.051
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发表时间：
2006-03-10
影响因子：
2.8
通讯作者：
Leontidis, E
中科院分区：
文献类型：
--
作者：
Archontis, G;Leontidis, E
最近的实验和模拟表明，大的杂化阴离子有利于水面上的溶剂化。主要是由于离子极化率主导的感应相互作用。我们将水表面和本体上的碘化物的溶剂化自由能分量与最近的极化力场进行了比较。碘化物的永久电荷和溶剂的永久偶极矩之间的相互作用使体相位置稳定；碘化物的极化率和容纳溶质的减少的空穴有利于表面的稳定。离子溶剂化反应不能很好地用线性响应来描述，讨论了碘离子诱导偶极矩的非线性。(C)2005 Elsevier B.V.保留所有权利。
Recent experiments and simulations show that large chaotropic anions favor solvation at the water surface.. mainly due to induction interactions dominated by ionic polarizabilities. We compare the solvation free-energy components of iodide at the water surface and bulk with a recent, polarizable force field. The bulk position is stabilized by the interaction between the iodide permanent charge and the solvent permanent dipole moments; the surface is favored by the iodide polarizability and the reduced cavity accommodating the solute. The ionic solvation is not described satisfactorily by linear response; the non-linearity of the iodide induced dipole moment is discussed. (c) 2005 Elsevier B.V. All rights reserved.