论文标题
振动超晶体耦合下液态水的空腔分子动力学模拟
Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling
论文作者
论文摘要
我们模拟具有经典分子动力学模拟的液体水，模拟振动强（VSC）和Ultrastrong耦合（V-USC）。当腔模式与液态水的O-H伸展模式互联时，红外光谱显示不对称的狂犬病分裂。根据腔模式的频率，相对于上极化子（向上），下极化子（LP）可以抑制或增强。此外，尽管在VSC或V-USC下没有更改水的静态特性和翻译扩散，但我们确实发现了H $ _2 $ o分子的定向自相关函数的修改，尤其是在V-USC下，这可能在基底态化学中发挥作用。
We simulate vibrational strong (VSC) and ultrastrong coupling (V-USC) for liquid water with classical molecular dynamics simulations. When the cavity modes are resonantly coupled to the O-H stretch mode of liquid water, the infrared spectrum shows asymmetric Rabi splitting. The lower polariton (LP) may be suppressed or enhanced relative to the upper polariton (UP) depending on the frequency of the cavity mode. Moreover, although the static properties and the translational diffusion of water are not changed under VSC or V-USC, we do find the modification of the orientational autocorrelation function of H$_2$O molecules especially under V-USC, which could play a role in ground-state chemistry.
