超高压水的分子动力学模拟

周晓平; 杨向东; 刘锦超

doi:10.11858/gywlxb.2009.04.012

超高压水的分子动力学模拟

doi: 10.11858/gywlxb.2009.04.012

1.
四川大学原子与分子物理研究所，四川成都 610065；
2.
四川光和能源技术开发有限公司，四川成都 610065

详细信息

通讯作者:
刘锦超

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出版历程
- 收稿日期: 2008-09-27
- 修回日期: 2008-12-28
- 发布日期: 2009-08-15

Molecular Dynamics Simulation of Water under Superhigh Pressure

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2.
Sichuan Guanghe Energy Technology Development Co, Ltd, Chengdu 610065, China

More Information

Corresponding author: LIU Jin-Chao

摘要

摘要: 采用平衡分子动力学（EMD）方法,模拟研究了温度范围为243~348 K、压强范围为0.1~400 MPa条件下水的热力学性质、结构和动力学性质，模拟结果与实验值吻合较好。模拟结果表明，随着压强的增大，水分子间的氢键作用增强，扩散系数减小；随着温度的升高，水分子间的氢键作用减弱，有序程度下降，扩散系数增大。但在过冷水中，扩散系数随压强的增大有增加的趋势。
- 分子动力学 /
- 超高压 /
- 水
Abstract: 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

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参考文献(15)

Li Y S, He Y L, Sun J, et al. Molecular Dynamics Simulation Study on Condensation Coefficients of Different Potential Models for Water [J]. Journal of Xian Jiaotong University, 2006, 40(11): 1272-1575. (in Chinese)

李印实, 何雅玲, 孙杰, 等. 不同水分子模型凝结系数的分子动力学模拟对比研究 [J]. 西安交通大学学报, 2006, 40(11): 1272-1575.

Zhou J, Lu X H, Wang Y R, et al. Molecular Dynamics Simulation for Liquid Water [J]. Journal of Nanjing University of Chemical Technology, 1998, 20(3): 1-5. (in Chinese)

周健, 陆小华, 王延儒, 等. 液体水的分子动力学模拟 [J]. 南京化工大学学报, 1998, 20(3): 1-5.

Zhou J, Lu X H, Wang Y R, et al. Molecular Dynamics Simulation of Supercritical Water [J]. Acta Physico-Chemica Sinica, 1999, 15(11): 1017-1022. (in Chinese)

周健, 陆小华, 王延儒, 等. 超临界水的分子动力学模拟 [J]. 物理化学学报, 1999, 15(11): 1017-1022.

Jorgensen W L, Jenson C. Temperature Dependence of TIP3P, SPC, and TIP4P Water from NPT Monte Carlo Simulations: Seeking Temperatures of Maximum Density [J]. Journal of Computational Chemistry, 1998, 19(10): 1179-1186.

Dlugoborski T, Hawlicka E, Swiatla-Wojcik D. Effect of a Solute on Water Properties-MD Simulation Studies [J]. J Mol Liq, 2000, 85(1): 97-104.

Xue S X, Wang L Q, Peng H J, et al. UHP Waterjet Remove Rust Technology and Its Stage Equations [J]. Chinese Journal of High Pressure Physics, 2004, 18(3): 283-288. (in Chinese)

薛胜雄, 王乐勤, 彭浩军, 等. 超高压水除锈技术及其阶段性方程 [J]. 高压物理学报, 2004, 18(3): 283- 288.

Yang F. Ultrahigh-Pressure Waterjet Slitting System for Slitting Paper Products [J]. World Pulp and Paper, 2006, 25(1): 8-9. (in Chinese)

杨福. 用于纸张纵切的超高压水针切割系统 [J]. 国际造纸, 2006, 25(1): 8-9.

Dorsey N E. Properties of Ordinary Water Substance [M]. New York: Reinhold, 1940.

Guardia E, Marti J, Padro J A, et al. Dynamics in Hydrogen Bonded Liquids: Water and Alcohols [J]. J Mol Liq, 2002, 96-97: 3-17.

Lang E W, Ludemann H D. Hydrogen Bonded Liquids [J]. NATO ASI Series C, 1991, 329: 333-356.

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