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Molecular Dynamics Simulation of Water under Superhigh Pressure
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Xiao-Ping ZHOU1, Xiang-Dong YANG1, Jin-Chao LIU1, 2
Chinese Journal of High Pressure Physics | 2009, 23(4) : 310 - 314
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Chinese Journal of High Pressure Physics | 2009, 23(4): 310-314
Molecular Dynamics Simulation of Water under Superhigh Pressure
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Xiao-Ping ZHOU1, Xiang-Dong YANG1, Jin-Chao LIU1, 2
Affiliations
  • 1.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • 2.Sichuan Guanghe Energy Technology Development Co, Ltd, Chengdu 610065, China
Published: 2009-08-15
Outline
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Thermodynamic properties and structure of water under superhigh pressure were investigated by Equilibrium Molecular Dynamics (EMD) simulations. The obtained heat of vaporization and self-diffusion coefficient are in good agreement with the experimental data. With the increase of pressure, the hydrogen bond strength between water molecules increases, while self-diffusion coefficient decreases. With the increase of temperature, the hydrogen bond strength between water molecules decreases, while self-diffusion coefficient increases. However in the supercooled water, self-diffusion coefficient increases with the increase of temperature.

molecular dynamics  /  superhigh pressure  /  water
周晓平, 杨向东, 刘锦超. 超高压水的分子动力学模拟. 高压物理学报, 2009 , 23 (4) : 310 -314 .
Xiao-Ping ZHOU, Xiang-Dong YANG, Jin-Chao LIU. Molecular Dynamics Simulation of Water under Superhigh Pressure[J]. Chinese Journal of High Pressure Physics, 2009 , 23 (4) : 310 -314 .
Year 2009 volume 23 Issue 4
23
3
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Article Info
  • Receive Date:2008-09-27
  • Online Date:2026-10-30
  • Published:2009-08-15
Article Data
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History
  • Received:2008-09-27
  • Revised:2008-12-28
Funding
Affiliations
    1.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
    2.Sichuan Guanghe Energy Technology Development Co, Ltd, Chengdu 610065, China
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表12种不同金属材料的力学参数
科
Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)
属
Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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