中文摘要：

基团贡献法是一种常用且有效估算气液平衡活度系数的方法，修正UNIFAC （Dortmond）模型预测精度最高，但计算过程相对复杂，手工计算效率较低，目前缺乏独立开放的应用软件。本文基于MATLAB设计了一套利用修正UNIFAC（Dortmund）模型计算二元溶液气液平衡活度系数的计算机应用程序。集成了Dortmund数据库（DDB）中常见化合物基团参数等计算数据，根据修正UNIFAC（Dortmund）拆分规则定义二元溶液体系组分的基团信息，输入温度及任一组分的摩尔分数，即可自动计算活度系数∽。程序计算结果与文献中用修正UNIFAC（Dortmond）模型的预测结果一致。与Bruce基于标准UNIFAC（Dortmond）模型设计的程序对比，本程序计算结果和实验值更为接近，误差值小于15％。

英文摘要：

The group contribution method is a common and effective method to estimate the activity coefficients of vapor-liquid equilibrium. Among the calculation method based on group contribution method, the modified UNIFAC （Dortmond） model has the highest prediction accuracy, while it has more complex calculation process and lower manual calculation efficiency. So far, there is still lack of independent and open application software. In this study, a calculating software was designed for prediction of binary liquid activity coefficient based on modified UNIFAC （Dortmond） model. This program integrates the group data of common compounds of Dortmund database （DDB）, which only needs to define group information of the binary solution components according to the modified UNIFAC （Dortmund） and input the temperature and the mole fraction of any component to calculate the activity coefficient （？）. The calculation results of the program are consistent with the results of the modified UNIFAC （Dortmond） model in literatures. Comparison with the results of Bruce＇s program based on the original UNIFAC （Dortmond） model, the results of this program are closer to the experimental results and the error is less than 15%.