Quantum effects of hydrogen atoms on the dynamical rearrangement of hydrogen-bond networks in liquid water.
Quantum effects of hydrogen atoms on the dynamical rearrangement of hydrogen-bond networks in liquid water.
复制标题
氢原子对液态水中氢键网络动态重排的量子效应。
DOI：
10.1063/1.3397809
复制
发表时间：
2010
期刊：
影响因子：
--
通讯作者：
K. Ando
中科院分区：
文献类型：
--
作者：
K. Hyeon‐Deuk;K. Ando
量子效应，如零点能量和离域波包（WP）代表水氢原子是必不可少的理解异常的能量和动力学在水中。由于多体动力学的量子计算非常复杂，还没有人直接观察液态水中氢原子的量子WP动力学。我们的半量子分子动力学模拟使得观察液态水中氢WP动力学成为可能。我们表明，微观WP动力学密切相关，实际上发挥关键作用的动态重排中的氢键网络（HBN）的散装水。我们发现了氢原子对液态水动力学的量子效应，如HBN的重排以及伴随的涨落和弛豫。我们的研究结果提供了新的物理见解HBN在水中的动力学，其意义不仅限于纯液体动力学，但也有更大的了解在液态水的化学和生物反应。
Quantum effects such as zero-point energy and delocalization of wave packets (WPs) representing water hydrogen atoms are essential to understand anomalous energetics and dynamics in water. Since quantum calculations of many-body dynamics are highly complicated, no one has yet directly viewed the quantum WP dynamics of hydrogen atoms in liquid water. Our semiquantum molecular dynamics simulation made it possible to observe the hydrogen WP dynamics in liquid water. We demonstrate that the microscopic WP dynamics are closely correlated with and actually play key roles in the dynamical rearrangement in the hydrogen-bond network (HBN) of bulk water. We found the quantum effects of hydrogen atoms on liquid water dynamics such as the rearrangement of HBN and the concomitant fluctuation and relaxation. Our results provide new physical insights on HBN dynamics in water whose significance is not limited to pure liquid dynamics but also a greater understanding of chemical and biological reactions in liquid water.
影响因子：
4.4
作者：
Habershon, Scott;Markland, Thomas E.;Manolopoulos, David E.
通讯作者：
Manolopoulos, David E.