MONTE-CARLO SIMULATION OF COMPLEX-REACTION SYSTEMS - MOLECULAR-STRUCTURE AND REACTIVITY IN MODELING HEAVY OILS

被引：92
|
作者：
NEUROCK, M
LIBANATI, C
NIGAM, A
KLEIN, MT
机构：
[1] Center for Catalytic Science, Technology Department, Chemical Engineering University of Delaware, Newark
来源：
CHEMICAL ENGINEERING SCIENCE | 1990年 / 45卷 / 08期
关键词：
Asphaltene Reactions; Lumping; Monte Carlo Simulation; Stochastic Modelling;
D O I：
10.1016/0009-2509(90)80080-X
中图分类号：
TQ [化学工业];
学科分类号：
0817 ;
摘要：
The problem of asphaltene precipitation during their thermolysis in a hypothetical inert oil motivated development of a stochastic model of asphaltene structure, reactions, and product identification. This amounted to stochastic construction of 10,000 asphaltene molecules as a representation of those found in a real resid. The reactions of each molecule, deduced from related model compound reaction pathways and kinetics, provided the reaction of the asphaltene representation after Monte Carlo simulation. A regular solution theory based thermodynamic model assembled the 10,000+ product molecules into global solubility-based product fractions. The simulation data were in good agreement with laboratory data for an off-shore California crude-derived asphaltene. © 1990.
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页码：2083 / 2088
页数：6
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