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冰之魂7: 过冷水氢键弛豫与声子动力学:温升使虚键胀实健缩

已有 2591 次阅读 2011-10-12 16:22 |个人分类:水之魂|系统分类:科普集锦|关键词:动力学| 动力学

1. 在零度附近,实键服从常规热胀冷缩规则;而虚键则相反;导致冰的反常体膨胀;
2。 结冰时,由于虚键极化和实键电子屏蔽,实键声子软化而虚键声子硬化;
3。 对过冷水,键长和声子频率变化情况恰好相反。
 
The melting temperature Tm of ice Ih was determined as 411±4 K for the Becke–Lee–Yang–Parr density functional.1 Thus, we performed the ab initio MD calculation on 96-molecule super-cool water under 400K using CP2K package with BLYP density functional. The structure was relaxed in NPT ensemble for 15ps with 0.5 fs of each step to reach to a converged T, P and energy. The bond length distribution was taken from the last 5ps (10,000 steps). The power spectra were calculated using the Fourier transformation of the autocorrelation function of the velocities from the last 10,000 steps.

 

1.             Yoo, S., On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew?Burke?Ernzerhof and Becke-Lee-Yang-Parr functionals. J. Chem. Phys. 2009, 130, (22), 221102.



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3 蒋德明 姜如 wenyu4

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