Center for Studies in Physics and Biology, The Rockefeller University, New York, NY 10021, USA.
Sci Rep. 2013;3:1980. doi: 10.1038/srep01980.
We perform extensive molecular dynamics simulations of the TIP4P/2005 model of water to investigate the origin of the Boson peak reported in experiments on supercooled water in nanoconfined pores, and in hydration water around proteins. We find that the onset of the Boson peak in supercooled bulk water coincides with the crossover to a predominantly low-density-like liquid below the Widom line TW. The frequency and onset temperature of the Boson peak in our simulations of bulk water agree well with the results from experiments on nanoconfined water. Our results suggest that the Boson peak in water is not an exclusive effect of confinement. We further find that, similar to other glass-forming liquids, the vibrational modes corresponding to the Boson peak are spatially extended and are related to transverse phonons found in the parent crystal, here ice Ih.
我们对 TIP4P/2005 模型的水进行了广泛的分子动力学模拟,以研究在超冷水纳米受限孔中和蛋白质周围水合水中实验报道的玻色峰的起源。我们发现,在过冷的体相水中,玻色峰的出现与 Widom 线 TW 以下向主要低密度液体的转变相吻合。我们对体相水的模拟中玻色峰的频率和起始温度与纳米受限水实验的结果非常吻合。我们的结果表明,水中的玻色峰不是受限的特有效应。我们还发现,与其他玻璃形成液体类似,对应于玻色峰的振动模式在空间上是扩展的,并且与母体晶体(这里是冰 Ih)中的横向声子有关。