摘要
本文在前文的分子模型基础上,提出了似化学局部组成的基团模型,可用于极性分子混合物申组分活度系数的预测。该模型划分基团的方法与UNIFAC不同,将极性分子划分为非极性基团。通过对90个二元体系的回归,得到了烷烃、芳烃、醇、酮、水五类物质9种基团间的相互作用参数;通过对三元体系活度系数和液液平衡结线的推算表明,本模型与UNIFAC模型相比,具有参数少、预测性能好等优点,而且从汽液平衡数据回归的参数可用于预测液液平衡。
Based onthe molecular QCLC model, a group contribution quasi-chemical local composition model is proposed, in which polar molecule is divided into several non-polar functional groups. By fitting the activity coefficient data for 90 vapor-liquid equilibrium binary systems, the interaction parameters of 9 functional groups in alkanes, aromatics, alcohols, ketones and water are regressed. Using these parameters, the activity coefficients of 11 ternary vapor-liquid equilibrium systems and the tie lines in 4 ternary liquid-liquid equilibrium systems are predicted by the group contribution QCLC model. The results show that our new group contribution model is superior to the UNIFAC model with less parameters and good predictability.
出处
《高校化学工程学报》
EI
CAS
CSCD
1992年第2期105-111,共7页
Journal of Chemical Engineering of Chinese Universities
基金
国家自然科学基金
关键词
基团贡献模型
活度系数
Group contribution model, Activity coefficient, Quasi-chemical equation
