Federal Research Center "Krasnoyarsk Scientific Center of the Siberian Branch of the Russian Academy of Sciences", 660036, Krasnoyarsk, Russia.
Siberian Federal University, 660041, Krasnoyarsk, Russia.
Sci Rep. 2021 Mar 8;11(1):5417. doi: 10.1038/s41598-021-84277-8.
The problem of large-density variations in supercooled and ambient water has been widely discussed in the past years. Recent studies have indicated the possibility of nanometer-sized density variations on the subpicosecond and picosecond time scales. The nature of fluctuating density heterogeneities remains a highly debated issue. In the present work, we address the problem of possible association of such density variations with the dynamics of terahertz longitudinal acoustic-like modes in liquid water. Our study is based on the fact that the subpicosecond dynamics of liquid water are essentially governed by the structural relaxation. Using a mode coupling theory approach, we found that for typical values of parameters of liquid water, the dynamic mechanism coming from the combination of the structural relaxation process and the finiteness of the amplitude of terahertz longitudinal acoustic-like mode gives rise to a soliton-like collective mode on a temperature-dependent nanometer length scale. The characteristics of this mode are consistent with the estimates of the amplitudes and temperature-dependent correlation lengths of density fluctuations in liquid water obtained in experiments and simulations. Thus, the fully dynamic mechanism could contribute to the formation and dynamics of fluctuating density heterogeneities. The soliton-like collective excitations suggested by our analysis may be relevant to different phenomena connected with supercooled water and can be expected to be associated with some ultrafast biological processes.
在过去的几年中,过冷和环境水中的大密度变化问题已经得到了广泛的讨论。最近的研究表明,在亚皮秒和皮秒时间尺度上可能存在纳米级的密度变化。波动密度非均匀性的性质仍然是一个高度争议的问题。在本工作中,我们研究了这种密度变化与太赫兹纵声学模式动力学之间可能存在的关联问题。我们的研究基于以下事实:即液态水的亚皮秒动力学主要由结构弛豫控制。使用模式耦合理论方法,我们发现,对于液态水典型参数的值,来自结构弛豫过程和太赫兹纵声学模式幅度有限的组合的动力学机制,在依赖温度的纳米长度尺度上产生类孤子的集体模式。该模式的特征与实验和模拟中获得的液态水中密度涨落的幅度和依赖温度的相关长度的估计值一致。因此,完全动态的机制可能有助于形成和波动密度非均匀性的动力学。我们的分析所建议的类孤子集体激发可能与与过冷水相关的不同现象有关,并有望与某些超快生物过程相关联。