Grand Canonical Monte Carlo Simulations of the Hydration Interaction between Oligo(ethylene glycol)-Terminated Alkanethiol Self-Assembled Monolayers
Grand Canonical Monte Carlo Simulations of the Hydration Interaction between Oligo(ethylene glycol)-Terminated Alkanethiol Self-Assembled Monolayers
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寡聚（乙二醇）封端的烷硫醇自组装单层之间水合相互作用的大正则蒙特卡罗模拟
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发表时间：
2002
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通讯作者：
M. Grunze
中科院分区：
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作者：
A. Pertsin;Tomohiro Hayashi;M. Grunze
利用大规范蒙特卡罗技术、水的TIP4P模型和基于量子化学的SAM -水相互作用力场，模拟了浸入水中的两个平行甲氧基三（乙二醇）端烷烃硫醇自组装单层（SAM）之间的水合作用。研究了两种结构修饰，一种组装在Ag（111）衬底上，另一种组装在Au（111）衬底上。Ag和au负载的SAMs都表现出典型的疏水行为：SAMs之间的水介导相互作用具有吸引力，并且SAMs之间的水密度水平明显降低。此外，在小的分离，SAMs诱导毛细管蒸发的承压水。Ag和au负载的sam在界面行为上表现出很大的差异，这可以归因于sam之间面密度的差异。结合实验观察到的蛋白质和蛋白质的差异，对模拟结果进行了讨论。
The hydration forces operating between two parallel methoxy tri(ethylene glycol)-terminated alkanethiol self-assembled monolayers (SAMs) immersed in water are simulated using the grand canonical Monte Carlo technique, the TIP4P model for water, and a quantum chemistry-based force field for the SAM−water interactions. Two structural modifications of the SAMs are studied, one assembled on the Ag(111) and the other on the Au(111) substrate. Both the Ag- and Au-supported SAMs show typical hydrophobic behavior: the water-mediated interaction between the SAMs is attractive, and the water density level between the SAMs is noticeably reduced. In addition, at small separations, the SAMs induce capillary evaporation of the confined water. The Ag- and Au-supported SAMs show substantial differences in their interfacial behavior, which can be attributed to the difference in the areal density between the SAMs. The simulation results are discussed in the context of the experimentally observed differences in protein ads...