MOLECULAR KINETICS OF COMPLEX REACTION SYSTEMS（Ⅰ）MONTE CARLO SIMULATION OF FEEDSTOCK

MA Fashu; YUAN Zhitao; WENG Huixin

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MOLECULAR KINETICS OF COMPLEX REACTION SYSTEMS（Ⅰ）MONTE CARLO SIMULATION OF FEEDSTOCK

更新时间：2025-12-10

- MOLECULAR KINETICS OF COMPLEX REACTION SYSTEMS（Ⅰ）MONTE CARLO SIMULATION OF FEEDSTOCK
- CIESC Journal Issue 11, Pages: 1539-1545(2003)
- 作者机构：
  
  华东理工大学石油加工研究所,上海,200237
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Online First：25 November 2003，
  
  Published：25 November 2003
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MA Fashu, YUAN Zhitao, WENG Huixin. MOLECULAR KINETICS OF COMPLEX REACTION SYSTEMS（Ⅰ）MONTE CARLO SIMULATION OF FEEDSTOCK[J]. CIESC Journal, 2003, (11): 1539-1545.
DOI：

MA Fashu, YUAN Zhitao, WENG Huixin. MOLECULAR KINETICS OF COMPLEX REACTION SYSTEMS（Ⅰ）MONTE CARLO SIMULATION OF FEEDSTOCK[J]. CIESC Journal, 2003, (11): 1539-1545. DOI：

摘要

以DCC-I工艺的工业常规分析数据为基础，采用Monte Carlo模拟和结构导向集总相结合的方法在分子尺度上对复杂反应体系的动力学进行研究.主要介绍了如何将原料转化为1000个分子，每个分子又以19个特征表示的原料分子的Monte Carlo模拟.结果表明生成的分子能很好地反映原料的特性，对原料性质的预测值和标定数据吻合得较好.

Abstract

The kinetics of complex reaction systems were studied on molecular scale with the combined method of Monte Carlo simulation and Structural Oriented Lumping by focusing on deep catalytic cracking (DCC)

the model parameters were optimized with the regular analytic data of a DCC-Ⅰ unit. A model was established to transform the feedstock of the complex reaction systems such as DCC-Ⅰ to 1000 molecules with Monte Carlo simulation and every molecule was expressed by 19 attributes. The results of model simulation showed that these 1000 molecules reflected the characters of feedstock very well and their average properties gave a good agreement with the plant data.

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