化工学报2017，Vol.68Issue(4)：1407-1414,8.DOI:10.11949/j.issn.0438-1157.20161545
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
Molecular kinetic model for catalytic cracking of waste oil by structure-oriented lumping
摘要
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.关键词
废弃油脂/催化裂化/结构导向集总/MonteCarlo模拟/动力学模型/数值模拟Key words
waste oil/catalytic cracking/structure-oriented lumping/Monte Carlo simulation/kinetic modeling/numerical simulation分类
化学化工引用本文复制引用
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):1407-1414,8.基金项目
山东省自然科学基金项目(ZR2014BL015,ZR2016BB16) （ZR2014BL015,ZR2016BB16）
国家自然科学基金项目 (21606254).supported by the Natural Science Foundation of Shandong Province (ZR2014BL015, ZR2016BB16) and the Natural Science Foundation of China (21606254). （21606254）
