水之魂 (The Soul of Water)分享 http://blog.sciencenet.cn/u/ecqsun 《价键弛豫》《计量谱学》《氢键规则》《水合反应》

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《固态化学进展》: 水相图 - 从经典热力学到氢键分段协同弛豫

已有 3836 次阅读 2015-4-1 19:06 |个人分类:水之魂|系统分类:论文交流

http://www.sciencedirect.com/science/journal/aip/00796786

TC-PC相边界可按斜率分为四类且分别由H-O伸长(斜率 < 0)、O:H压缩(斜率> 0)、和DO:H-O键角弛豫(斜率= 0或infinity)主导.

拉曼谱三横(等压)三竖(等温)探测得氢键在各相和边界的弛豫动力学行为。

This presentation features recent progress in understanding the phase diagram of water and ice from the perspective of hydrogen bond (O:H-O) cooperative relaxation with focus on how the segmental length and the containing angle of the O:H-O bond change with mechanical compression and thermal excitation. By interplaying theoretical predictions, numerical computations, and phonon spectrometrics, we firstly examined the O:H-O bond segmental length and phonon stiffness of: i) liquid water at 300 K and ice at 80 K as a function of pressure, ii) liquid water cooling from 350 K to 80 K under the ambient pressure, iii) mechanical freezing of the ambient water under compression up to 1.83 GPa, and, iv) liquid water heating from 253 to 753 K under 30 MPa pressure. Observations allow us to classify the TC(P) phase boundaries of water and ice into four types according to their slopes and then formulate them in terms of hydrogen bond relaxation in segmental length and containing angle. Observations reinforce the essentiality and effectiveness of hydrogen bond notion in dictating the unusual behavior of water and ice and clarify the bonding dynamics during phase transition, which is beyond the scope of classical thermodynamics.



https://blog.sciencenet.cn/blog-73032-879084.html

上一篇:《Chem Rev》: 配位分辨电子计量谱学
下一篇:[书讯]:化学键的弛豫(高教出版社, 2015)
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3 秦伟 刘全慧 姜如

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