The vapor-liquid interface potential of (multi)polar fluids and its influence on ion solvation.
The vapor-liquid interface potential of (multi)polar fluids and its influence on ion solvation.
复制标题
（多）极性流体的汽液界面电位及其对离子溶剂化的影响。
DOI：
--
复制
发表时间：
2012
影响因子：
4.4
通讯作者：
J. Palmeri
中科院分区：
文献类型：
--
作者：
L. Horváth;T. Beu;M. Manghi;J. Palmeri
四极-偶极流体的汽液相之间的界面是电界面势的所在地，其对离子溶剂化和分布的影响尚未完全了解。为了获得进一步的微观洞察水的特异性，我们首先提出了广泛的经典分子动力学模拟的一系列模型液体与可变的分子四极矩之间的SPC/E水和一个纯粹的偶极液体插值。然后，我们查明竞争多极贡献的汽-液和溶质-液界面电位在确定一个重要的离子特定的直接静电贡献的SPC/E水的离子溶剂化自由能的四极和偶极部分为主的主导极化以外发挥的重要作用。我们的研究结果表明，汽液界面势对离子溶剂化的影响大大减少，由于强烈的部分抵消所带来的竞争溶质-液体界面势。
The interface between the vapor and liquid phase of quadrupolar-dipolar fluids is the seat of an electric interfacial potential whose influence on ion solvation and distribution is not yet fully understood. To obtain further microscopic insight into water specificity we first present extensive classical molecular dynamics simulations of a series of model liquids with variable molecular quadrupole moments that interpolates between SPC/E water and a purely dipolar liquid. We then pinpoint the essential role played by the competing multipolar contributions to the vapor-liquid and the solute-liquid interface potentials in determining an important ion-specific direct electrostatic contribution to the ionic solvation free energy for SPC/E water-dominated by the quadrupolar and dipolar parts-beyond the dominant polarization one. Our results show that the influence of the vapor-liquid interfacial potential on ion solvation is strongly reduced due to the strong partial cancellation brought about by the competing solute-liquid interface potential.
影响因子：
3.9
作者：
Bonthuis, Douwe Jan;Gekle, Stephan;Netz, Roland R.
通讯作者：
Netz, Roland R.
影响因子：
4.4
作者：
Harder, Edward;Roux, Benoit
通讯作者：
Roux, Benoit