用密度梯度理论研究缔合流体的汽液成核性质

在密度梯度展开的基础上，将影响参数k 表达成温度的函数，建立了一个适用于均相和非均相缔合流体的状态方程。应用流体的蒸汽压和液相密度实验数据关联分子参数。在密度梯度理论的框架下，计算了水，重水，甲醇，乙醇，正丙醇，正丁醇，正戊醇和正己醇的成核速率并与实验数据进行了对比，计算结果令人满意。结果表明，密度梯度理论与密度泛函理论一样，可研究液核的结构和性质，但通过调整影响参数k， 可获得更为准确的成核速率。

Investigation of Vapor‐Liquid Nucleation for Associating Fluids by Density Gradient Theory

An equation of state (EOS) applicable to both the uniform and non‐uniform associating fluids was established by using the density‐gradient expansion, in which the influence parameter κ is formulated as a function of temperature. The molecular parameters were regressed by fitting to the experimental data of vapor pressures and liquid densities. Within the framework of density gradient theory (DGT), the nucleation rates for water, heavy water, methanol, ethanol, 1‐propanol, 1‐butanol, 1‐pentanol and 1‐hexanol were calculated. The results were satisfactory compared with the experimental data. Our study shows that DGT preserves all the advantages of density functional theory (DFT) in capturing the structure and properties of nucleus but gives much more accurate nucleation rates by adjusting the influence parameter.