Hydrogen-bond potential for ice VIII-X phase transition.
Hydrogen-bond potential for ice VIII-X phase transition.
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冰 VIII-X 相变的氢键势
DOI：
10.1038/srep37161
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发表时间：
2016-11-14
影响因子：
4.6
通讯作者：
Li J
中科院分区：
文献类型：
--
作者：
Zhang X;Chen S;Li J
氢键（O-H：O）中的O-H键电子与O：H非键电子对之间的排斥力是一种经常被忽视的相互作用，它决定了水和冰的非凡的可回收性和敏感性。在这里，我们提出了一个潜在的模型，这个隐藏的力量反对冰压缩冰VIII-X相变的基础上密度泛函理论（DFT）和中子散射观测。我们考虑H-O键共价力、O：H非键色散力和隐藏力在压缩下接近平衡。由于O：H-O键内的电荷极化，H-O键的曲率和O：H非键势在跃迁前呈现相反的符号，导致H-O和O：H的不对称弛豫（O：H收缩，H-O伸长）和H+质子向X相集中。当越过VIII-X相界时，H-O和O：H都轻微收缩。势模型再现了实验中观察到的VIII-X相变。势模型的发展为进一步计算水异常提供了一种选择。
Repulsive force between the O-H bonding electrons and the O:H nonbonding pair within hydrogen bond (O-H:O) is an often overlooked interaction which dictates the extraordinary recoverability and sensitivity of water and ice. Here, we present a potential model for this hidden force opposing ice compression of ice VIII-X phase transition based on the density functional theory (DFT) and neutron scattering observations. We consider the H-O bond covalent force, the O:H nonbond dispersion force, and the hidden force to approach equilibrium under compression. Due to the charge polarization within the O:H-O bond, the curvatures of the H-O bond and the O:H nonbond potentials show opposite sign before transition, resulting in the asymmetric relaxation of H-O and O:H (O:H contraction and H-O elongation) and the H+proton centralization towards phase X. When cross the VIII-X phase boundary, both H-O and O:H contract slightly. The potential model reproduces the VIII-X phase transition as observed in experiment. Development of the potential model may provide a choice for further calculations of water anomalies.
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影响因子：
56.9
作者：
Gregory, JK;Clary, DC;Saykally, RJ
通讯作者：
Saykally, RJ
影响因子：
8.6
作者：
Bernasconi, M;Silvestrelli, PL;Parrinello, M
通讯作者：
Parrinello, M
第一原理模拟中小水团簇的结构和振动光谱
影响因子：
4.4
作者：
Kang, Dongdong;Dai, Jiayu;Yuan, Jianmin
通讯作者：
Yuan, Jianmin
影响因子：
4.6
作者：
Iitaka T;Fukui H;Li Z;Hiraoka N;Irifune T
通讯作者：
Irifune T
影响因子：
56.9
作者：
Headrick, JM;Diken, EG;Jordan, KD
通讯作者：
Jordan, KD