Abstract: The present work develops a computer-aided algorithm to transform gasoline bulk property into molecular composition. We pre-defined 166 representative gasoline molecules according to the compositional characteristics. Simulated annealing method was used to find a molecular distribution that has bulk property very closed to the measured data. The accuracy of the model is verified by using a set of FCC gasoline data. The relative error of predicted and measure key property is lower than 2% and the overall relative error is lower than 5%. The predicted PIONA composition is in good agreement with experimental results, indicating that the obtained compositional information is in consisted with the actual composition.

Key words: Gasoline, Molecular management, Molecular composition, Simulated annealing

摘要： 针对汽油建立了分子库，并开发了汽油分子组成模拟的方法，使所得结果可以用于以后的加工模拟和调和模拟中。根据汽油分子的结构特点，预定义了166个分子，并采用模拟退火的方法优化，通过汽油的宏观性质反算其分子组成。研究采用一套催化裂化汽油的数据验证了模型的准确性。所得关键性质的预测值与实验值平均相对偏差小于2%，全性质平均相对偏差小于5%。所得PIONA组成分布趋势与实验值基本一致，可以认为模型模拟所得的汽油分子组成能够代表该汽油样品的实际组成。

关键词: 汽油, 分子管理, 分子组成, 模拟退火