利用有吸引力的硬核Yukawa相互作用推导液态水的phase diagram
Use of the attractive hard-core Yukawa interaction for the derivation of the phase diagram of liquid water
摘要：
本文给出了吸引硬核Yukawa流体的相图[M。Robles和M. López de Haro，J.Phys.Chem.C111，15957（2007）]用于获得真实水的液-汽共存曲线。为此，汤川流体中分子间势的反程参数的值被固定，使得该模型中临界点处的密度与三相点处的液体密度的比率与水中的相同比率一致。随后，一个（相对简单的）非线性的温度重新换算进行，它允许一个获得完整的液体蒸汽共存曲线的真实水的温度-密度平面具有良好的精度，除了接近的三相点。这种重新标度可以在物理上解释的有效的温度依赖性的吸引力的硬核汤川相互作用势，这反过来又引入了一个额外的温度依赖性的状态方程。在模型中加入一个乘法因子以求得实际水的临界压力，修正后的状态方程在液相区得到了相当精确的等温线，但在临界等温线附近和三相点附近除外。还计算了压力-温度和压力-密度平面内的汽液共存曲线，并指出了提高与实际数据定量一致性的可能途径。
英文摘要：
The phase diagram of the attractive hard-core Yukawa fluid derived previously [M. Robles and M. López de Haro, J. Phys. Chem. C 111, 15957 (2007)] is used to obtain the liquid-vapor coexistence curve of real water. To this end, the value of the inverse range parameter of the intermolecular potential in the Yukawa fluid is fixed so that the ratio of the density at the critical point to the liquid density at the triple point in this model coincides with the same ratio in water. Subsequently, a (relatively simple) nonlinear rescaling of the temperature is performed which allows one to obtain the full liquid vapor coexistence curve of real water in the temperature-density plane with good accuracy, except close to the triple point. Such rescaling may be physically interpreted in terms of an effective temperature-dependent attractive hard-core Yukawa interaction potential which in turn introduces an extra temperature dependence in the equation of state. With the addi- tion of a multiplicative factor to obtain from the model the critical pressure of real water, the corrected equation of state yields reasonably accurate isotherms in the liquid phase region except in the vicinity of the critical isotherm and in the vicinity of the triple point isotherm. The liquid-vapor coexistence curves in the pressure-temperature and pressure-density planes are also computed and a possible way to improve the quantitative agreement with the real data is pointed out.
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