摘要
本文以Guggenheim似化学关系式及单流体模型为基础,推导得出了似化学局部组成计算式及活度系数分子模型。它用于非极性流体,具有参数少、精度高的优点;但对于极性流体则不如UNIQUAC。本文采用Baxter粘性硬球模型和PY统计近似方法,得到了6组二元体系的超额Gibbs自由能的数值解,以此检验了Wilson、NRTL、UNIQUAC、汪-赵和本文模型。结果表明,对于分子大小相同的体系,本文模型的预测性最佳;对于分子大小不等的体系,UNIQUAC优于本模型。
Based on Guggenheim's quasi-chemical equation and one-fluid model, a formula for the calculation of local composition and the molecular model for the component activity coefficient in liquid mixtures are derived. It is called the molecular quasi-chemical local eomposition model (QCLC). In the model there is only one interaction parameter for binary system. The component activity coefficients for non-polar fluid mixtures calculated by this model are the same or a little more accurate than those by UNIQUAC. As for polar fluid mixtures, the UNIQUAC is much better than our molecular model. By use of the adhesive hard-sphere potential of Baxter and the Percus-Yeviek approximation the numerical answers for the excess Gibbs free energy for 6 binary systems are obtained as standards to evaluate various local composition models, including Wilson, NRTL, UNIQUAC, Wang-Chap and our QCLC models. Our results indicate that, of these models, the QCLC model is the most capable of accurately predicting excess free energy for binary systems of particles of similar sizes. As for systems of particles with different sizes, the UNIQUAC is much better than our QCLC model.
出处
《高校化学工程学报》
EI
CAS
CSCD
1992年第1期1-10,共10页
Journal of Chemical Engineering of Chinese Universities
基金
国家自然科学基金
关键词
似化学式
局部组成
单流体模型
Local composition, Quasi-chemical equation, One fluid model, Activity coefficient, Excess Gibbs free energy.
