水合铂电极上的水交换是罕见和集体的
Water exchange at a hydrated platinum electrode is rare and collective
摘要：
我们使用分子动力学模拟来研究水分子在模型金属电极表面上的交换动力学--本体液体中的水分子和与金属结合的水分子之间的交换。这个过程是一个罕见的事件，与结合水的平均停留时间约为40纳秒的模型，我们认为。借助稀有事件取样技术的分析，我们展示了这种交换或解吸是如何通过（1）结合水分子吸附层内的氢键网络的重组和（2）吸附层附近的散装液体的界面密度波动来控制的。我们定义集体坐标描述的解吸机制。与单个事件相关的空间和时间相关性延伸到纳米和数十皮秒。
英文摘要：
We use molecular dynamics simulations to study the exchange kinetics of water molecules at a model metal electrode surface -- exchange between water molecules in the bulk liquid and water molecules bound to the metal. This process is a rare event, with a mean residence time of a bound water of about 40 ns for the model we consider. With analysis borrowed from the techniques of rare-event sampling, we show how this exchange or desorption is controlled by (1) reorganization of the hydrogen bond network within the adlayer of bound water molecules, and by (2) interfacial density fluctuations of the bulk liquid adjacent to the adlayer. We define collective coordinates that describe the desorption mechanism. Spatial and temporal correlations associated with a single event extend over nanometers and tens of picoseconds.
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