为了对石油馏分进行分子层面的研究,从而实现炼油过程的分子管理,该文在结构导向集总模型的基础上提出了一种新的石油馏分分子重构模型。首先,模型选取了22个基本结构并对相关约束条件进行了设定。然后,利用Monte Carlo方法随机生成1000个虚拟分子。最后,根据信息熵最大化原则调整虚拟分子含量。将此模型应用于石油馏分的分子重构,各项性质的计算结果与实验标定数据的相对误差小于3%。
Abstract
A molecular reconstruction method is given based on a structure oriented lumping model to predict petroleum fractions at the molecular level to achieve molecular management of refining processes. 22 basic structures were selected with relevant constraints. Then, 1 000 virtual molecules were constructed by the Monte Carlo method. Finally, the virtual molecules were adjusted according to the entropy maximization principle. The molecular reconstruction method predicts the petroleum fractions with relative errors between the properties and calibration data less than 3%.
关键词
结构导向集总 /
石油馏分 /
分子重构 /
Monte Carlo模拟
Key words
structure oriented lumping /
petroleum fraction /
molecular reconstruction /
Monte Carlo simulation
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