Ultra-high-density local structure in liquid water

doi:10.1088/1674-1056/ab4710

中国物理B ›› 2019, Vol. 28 ›› Issue (11): 116104-116104.doi: 10.1088/1674-1056/ab4710

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Ultra-high-density local structure in liquid water

Cheng Yang(杨成), Chuanbiao Zhang(张传彪), Fangfu Ye(叶方富), Xin Zhou(周昕)

1 Beijing National Laboratory for Condensed Matter Physics and CAS Key Laboratory of Soft Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China;
3 School of Mechanical and Electrical Engineering, Mianyang Normal University, Mianyang 621000, China;
4 Department of Physics and Electronic Engineering, Heze University, Heze 274015, China;
5 Songshan Lake Materials Laboratory, Dongguan 523808, China

收稿日期:2019-08-10 修回日期:2019-09-18 出版日期:2019-11-05 发布日期:2019-11-05
通讯作者: Fangfu Ye, Xin Zhou E-mail:fye@iphy.ac.cn;xzhou@ucas.ac.cn
基金资助:
Project supported by the Key Research Program of Frontier Sciences of the Chinese Academy of Sciences (Grant No. QYZDB-SSW-SYS003) and the National Natural Science Foundation of China (Grant Nos. 11574310 and 11774394).

Ultra-high-density local structure in liquid water

Cheng Yang(杨成)^1,2,3, Chuanbiao Zhang(张传彪)⁴, Fangfu Ye(叶方富)^1,2,5, Xin Zhou(周昕)²

1 Beijing National Laboratory for Condensed Matter Physics and CAS Key Laboratory of Soft Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China;
3 School of Mechanical and Electrical Engineering, Mianyang Normal University, Mianyang 621000, China;
4 Department of Physics and Electronic Engineering, Heze University, Heze 274015, China;
5 Songshan Lake Materials Laboratory, Dongguan 523808, China

Received:2019-08-10 Revised:2019-09-18 Online:2019-11-05 Published:2019-11-05
Contact: Fangfu Ye, Xin Zhou E-mail:fye@iphy.ac.cn;xzhou@ucas.ac.cn
Supported by:
Project supported by the Key Research Program of Frontier Sciences of the Chinese Academy of Sciences (Grant No. QYZDB-SSW-SYS003) and the National Natural Science Foundation of China (Grant Nos. 11574310 and 11774394).

摘要/Abstract

摘要： We employ multiple order parameters to analyze the local structure of liquid water obtained from all-atom simulations, and accordingly identify three types of molecules in water. In addition to the well-known low-density-liquid and high-density-liquid molecules, the newly identified third type possesses an ultra-high density and over-coordinated H-bonds. The existence of this third type decreases the probability of transition of high-density-liquid molecules to low-density-liquid molecules and increases the probability of the reverse one.

关键词: water, local structure, inherent structure

Abstract: We employ multiple order parameters to analyze the local structure of liquid water obtained from all-atom simulations, and accordingly identify three types of molecules in water. In addition to the well-known low-density-liquid and high-density-liquid molecules, the newly identified third type possesses an ultra-high density and over-coordinated H-bonds. The existence of this third type decreases the probability of transition of high-density-liquid molecules to low-density-liquid molecules and increases the probability of the reverse one.

Key words: water, local structure, inherent structure

中图分类号: (Computer simulation of liquid structure)

61.20.Ja

64.70.Ja (Liquid-liquid transitions)

杨成, 张传彪, 叶方富, 周昕. Ultra-high-density local structure in liquid water[J]. 中国物理B, 2019, 28(11): 116104-116104.

Cheng Yang(杨成), Chuanbiao Zhang(张传彪), Fangfu Ye(叶方富), Xin Zhou(周昕). Ultra-high-density local structure in liquid water[J]. Chin. Phys. B, 2019, 28(11): 116104-116104.

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Ultra-high-density local structure in liquid water

Ultra-high-density local structure in liquid water

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