A general purpose model for the condensed phases of water: TIP4P/2005
A general purpose model for the condensed phases of water: TIP4P/2005
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DOI：
10.1063/1.2121687
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发表时间：
2005-12-15
影响因子：
4.4
通讯作者：
Vega, C
中科院分区：
文献类型：
--
作者：
Abascal, JLF;Vega, C
提出了一个势模型，它是水的凝聚相的通用模型。TIP 4P/2005是一个刚性的四位模型，由三个固定点电荷和一个Lennard-Jones中心组成。参数化是基于最大密度温度（从六边形冰的熔点间接估计）、几种冰的稳定性和其他常用的目标量的拟合。计算的性质包括各种热力学性质的液相和固相，相图涉及凝聚相，在熔化和蒸发的性能，介电常数，对分布函数，和自扩散系数。这些性能涵盖了123至573 K的温度范围和高达40 000 bar的压力。该模型给出了一个令人印象深刻的性能，这种各种性质和热力学条件。例如，它给出了1巴下密度的极好预测，最大密度在278 K，与实验的平均差异为7 × 10（-4）g/cm（3）。
A potential model intended to be a general purpose model for the condensed phases of water is presented. TIP4P/2005 is a rigid four site model which consists of three fixed point charges and one Lennard-Jones center. The parametrization has been based on a fit of the temperature of maximum density (indirectly estimated from the melting point of hexagonal ice), the stability of several ice polymorphs and other commonly used target quantities. The calculated properties include a variety of thermodynamic properties of the liquid and solid phases, the phase diagram involving condensed phases, properties at melting and vaporization, dielectric constant, pair distribution function, and self-diffusion coefficient. These properties cover a temperature range from 123 to 573 K and pressures up to 40 000 bar. The model gives an impressive performance for this variety of properties and thermodynamic conditions. For example, it gives excellent predictions for the densities at 1 bar with a maximum density at 278 K and an averaged difference with experiment of 7x10(-4) g/cm(3).