Molecular kinetic model for catalytic cracking of waste oil by structure-oriented lumping

doi:10.11949/j.issn.0438-1157.20161545

Abstract

Abstract:

The molecular kinetic model for catalytic cracking of waste oil was developed by the structure-oriented lumping (SOL) method combined with Monte Carlo simulation. 17 structural vectors were designed to construct the waste oil molecules, and 1000 molecules were drawn out as a whole to represent the composition. Then, simulated annealing algorithm was used to optimize the raw material matrix. Moreover, the 12 reaction rules were added to the reaction of the waste oil system and Materials Studio 8.0 was used to calculate the rate constant. Finally, the construction of the molecular kinetic model was completed. The results show that the properties of feedstock and the distribution of the product can be predicted very well. The absolute error between the simulated values and the experimental values is within a reasonable range, suggesting that the calculated rate constant and the formulated reaction rules are reasonable.

Key words: waste oil, catalytic cracking, structure-oriented lumping, Monte Carlo simulation, kinetic modeling, numerical simulation

摘要：

利用结构导向集总与Monte Carlo模拟方法相结合构建了废弃油脂催化裂化反应的分子尺度动力学模型。模型选取17个结构向量表示废弃油脂分子，生成1000个原料分子表示废弃油脂原料，利用模拟退火算法对原料矩阵进行优化，同时针对废弃油脂体系的脱氧反应新增12条反应规则，利用Materials Studio 8.0软件求取其速率常数，完成动力学模型的构建。结果表明模型可以很好地对原料性质和产物分布进行预测，模拟值与实验值的绝对误差都在比较合理的范围内，说明求取的速率常数和编制的反应规则是合理的。

关键词: 废弃油脂, 催化裂化, 结构导向集总, Monte Carlo模拟, 动力学模型, 数值模拟

CLC Number:

TQ519

YAN Hao, LIU Yibin, FENG Xiang, YANG Chaohe, SHAN Honghong. Molecular kinetic model for catalytic cracking of waste oil by structure-oriented lumping[J]. CIESC Journal, 2017, 68(4): 1407-1414.

闫昊, 刘熠斌, 冯翔, 杨朝合, 山红红. 基于结构导向集总的废弃油脂催化裂化分子尺度动力学模型[J]. 化工学报, 2017, 68(4): 1407-1414.

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