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一、前言Fredenslund 等人提出的 UNIFAC 方法,是一种将官能团的概念应用到活度系数计算的方法。此法的基本假定是一个基团所起的作用与分子中别的基团无关。各组分分子的性质通过其结构基团的相应性质,采用加和方法来确定。这样就可把化工中的几千种非电解质混合物性质,只用很少数目的代表每一个基团贡献的参数进行计算。并且可利用化学上相关的基团参数,去预计还未进行过测定的(包括难于测定的)汽——液相平衡数据。事实上,任何一个基团在一个分子中的作用与在另一个分子中的作用是不一定相同
I. INTRODUCTION The UNIFAC method proposed by Fredenslund et al. Is a method of applying the concept of functional groups to activity coefficient calculations. The basic assumption of this method is that a group plays a role that has nothing to do with any other group in the molecule. The nature of each component molecule is determined by the summation method by the corresponding properties of its structural groups. This allows the chemical properties of thousands of non-electrolyte mixtures to be calculated using only a small number of parameters representing the contribution of each group. Chemically relevant group parameters may also be used to predict vapor-liquid equilibrium data that have not been assayed (including difficult to determine). In fact, the role of any one group in one molecule is not necessarily the same as that in another molecule