Temperature and Pressure Dependence of the AMOEBA Water Model
Temperature and Pressure Dependence of the AMOEBA Water Model
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DOI：
10.1021/jp0484332
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发表时间：
2004-08
影响因子：
3.3
通讯作者：
Pengyu Y. Ren;J. Ponder
中科院分区：
文献类型：
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作者：
Pengyu Y. Ren;J. Ponder
温度和压力的依赖性，以前开发的极化原子多极基AMOEBA水电位进行了探索。能量，结构和动力学性质的液态水的研究通过分子动力学模拟在不同的温度范围从248 K到360 K和压力高达5000大气压。AMOEBA模型，仅来自已知的气相和室温液体的性质，产生一个最大的液体密度约290 K在1个大气压。AMOEBA和实验之间的定量协议是良好的一般密度，汽化热，径向分布函数，磁屏蔽，自扩散，和静态介电常数。通过对两种AMOEBA水的比较，以及对其他水势的研究，认为最大密度出现的温度与本体中四面体氢键网络密切相关。明确的偶极子极化和内部几何在液体平面。
The temperature and pressure dependence of the previously developed polarizable atomic-multipole-based AMOEBA water potential is explored. The energetic, structural, and dynamical properties of liquid water are investigated via molecular dynamics simulations at various temperatures ranging from 248 K to 360 K and pressures up to 5000 atm. The AMOEBA model, derived solely from known gas-phase and room-temperature liquid properties, produces a maximum liquid density around 290 K at 1 atm. The quantitative agreement between AMOEBA and experiment is good in general for density, heat of vaporization, radial distribution functions, magnetic shielding, self-diffusion, and static dielectric constant. Based on comparison of two variants of AMOEBA water, as well as results from other water potentials, it is suggested that the temperature at which the maximum density occurs is closely related to the tetrahedral hydrogen-bonding network in the bulk. Explicit dipole polarization and internal geometry in the liquid pla...