Yukawa流体的相平衡和界面张力研究.pdfVIP

2005 年第63 卷 化 学 学 报 Vol. 63, 2005 第1 期, 11～17 ACTA CHIMICA SINICA No .1, 11～17 ·研究论文· Yukawa 流体的相平衡和界面张力研究 付 东* 赵 毅 (华北电力大学环境工程系 保定 071003) 摘要 应用二阶微扰理论, Duh-Mier-Y-Teran 状态方程和在平均球近似(mean spherical approximation, MSA) 的基础上获 得的直接相关函数, 建立了适用于均匀流体和非均匀流体的状态方程. 结合此状态方程, 重整化群理论(renormalization group theory, RG)和密度泛函理论(density functional theory, DFT), 分别研究了Yukawa 流体的相平衡和界面张力. 结果 与分子模拟数据吻合良好. 关键词 Yukawa 流体; 直接相关函数; 相平衡; 界面张力; 重整化群理论; 密度泛函理论 Phase Equilibrium and Surface Tension for Yukawa Fluid FU, Dong* ZHAO, Yi (Department of Environmental Engineering, North China Electric Power University, Baoding 071003) Abstract An equation of state (EOS) applicable to both the uniform and non-uniform fluid was established using the second-order perturbation theory, the Duh-Mier-Y-Teran EOS and the direct correlation function obtained by mean spherical approximation (MSA). The phase equilibrium and the surface tension for Yukawa fluid were studied by combining the EOS, the renormalization group (RG) theory and the density functional theory (DFT). The results agree well with the simulation data. Keywords Yukawa fluid; direct correlation function; phase equilibrium; surface tension; renormalization group theory; density functional theory 流体的汽液相平衡性质和界面张力是化工基础数 则采用局部密度近似(local density approximtion, LDA) 据. 在统计热力学的框架下, 如何应用一个状态方程同 或加权密度近似(weighted density approximation, WDA) 时研究相平衡和界面性质, 已引起许多学者的关注. 其 表达. 由于 MFA 不适合于描述流体的汽液相平衡, 上 基本