Role of spatial ionic distribution on the energetics of hydrophobic assembly and properties of the water/hydrophobe interface.
Role of spatial ionic distribution on the energetics of hydrophobic assembly and properties of the water/hydrophobe interface.
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DOI：
10.1039/c1cp20839j
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发表时间：
2012-02-14
期刊：
影响因子：
--
通讯作者：
Patel S
中科院分区：
文献类型：
--
作者：
Bauer BA;Ou S;Patel S
我们展示了在 NaCl 和 NaI 盐溶液中溶剂化的大规模疏水板的全原子分子动力学模拟结果。正如在空气-水界面离子研究中观察到的那样，水-板界面附近的碘化物密度相对于氯化物和本体而言显着增强。这使得碘化物部分水合，而氯化物保持更充分的水合。在 1M 溶液中，碘化物直接将疏水物推到一起（贡献 -2.51 kcal/mol）形成 PMF。然而，氯化物将水诱导的 PMF 贡献增强了 ~ -2.84 kcal/mol。这些观察结果在 3M 溶液中得到增强，与疏水物附近离子密度的增加一致。不同的盐溶液影响临界疏水物分离距离和特征润湿/反润湿转变的变化。这些差异很大程度上受到散装水中碘化物离子特异性排出的影响。这项研究的结果对于界面离子的研究具有普遍意义，并且可能有助于深入了解霍夫迈斯特级数背后的机制。
We present results from all-atom molecular dynamics simulations of large-scale hydrophobic plates solvated in NaCl and NaI salt solutions. As observed in studies of ions at the air-water interface, the density of iodide near the water-plate interface is significantly enhanced relative to chloride and in the bulk. This allows for the partial hydration of iodide while chloride remains more fully hydrated. In 1M solutions, iodide directly pushes the hydrophobes together (contributing −2.51 kcal/mol) to the PMF. Chloride, however, strengthens the water-induced contribution to the PMF by ~ −2.84 kcal/mol. These observations are enhanced in 3M solutions, consistent with the increased ion density in the vicinity of the hydrophobes. The different salt solutions influence changes in the critical hydrophobe separation distance and characteristic wetting/dewetting transitions. These differences are largely influenced by the ion-specific expulsion of iodide from bulk water. Results of this study are of general interest to the study of ions at interfaces and may lend insight to the mechanisms underlying the Hofmeister series.
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影响因子：
4.4
作者：
Hilder, Tamsyn A.;Gordon, Dan;Chung, Shin-Ho
通讯作者：
Chung, Shin-Ho
影响因子：
4.4
作者：
Bauer, Brad A.;Patel, Sandeep
通讯作者：
Patel, Sandeep
影响因子：
3.3
作者：
Bauer, Brad A.;Patel, Sandeep
通讯作者：
Patel, Sandeep
DOI：
10.1073/pnas.0837064100
发表时间：
2003-04-29
影响因子：
11.1
作者：
Chen, RJ;Bangsaruntip, S;Dai, HJ
通讯作者：
Dai, HJ
影响因子：
2.8
作者：
Graziano, Giuseppe
通讯作者：
Graziano, Giuseppe