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.

引用

页码：2083 / 2088

页数：6

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