SCI和EI收录∣中国化工学会会刊

Chinese Journal of Chemical Engineering ›› 2018, Vol. 26 ›› Issue (8): 1677-1683.DOI: 10.1016/j.cjche.2017.09.013

• Selected Papers from the Chinese Process Systems Engineering Annual Meeting 2017 • 上一篇    下一篇

Molecular reconstruction model based on structure oriented lumping and group contribution methods

Jincai Chen, Zhou Fang, Tong Qiu   

  1. Department of Chemical Engineering, Tsinghua University, Beijing 100084, China
  • 收稿日期:2017-09-05 出版日期:2018-08-28 发布日期:2018-09-21
  • 通讯作者: Tong Qiu,E-mail address:qiutong@tsinghua.edu.cn
  • 基金资助:

    Supported by the National Natural Science Foundation of China (U1462206).

Molecular reconstruction model based on structure oriented lumping and group contribution methods

Jincai Chen, Zhou Fang, Tong Qiu   

  1. Department of Chemical Engineering, Tsinghua University, Beijing 100084, China
  • Received:2017-09-05 Online:2018-08-28 Published:2018-09-21
  • Contact: Tong Qiu,E-mail address:qiutong@tsinghua.edu.cn
  • Supported by:

    Supported by the National Natural Science Foundation of China (U1462206).

摘要: Molecular management is a promising technology to face challenges in the refining industry, such as more stringent requirements for product oil and heavier crude oil, and to maximize the value of every molecule in petroleum fractions. To achieve molecular management in refining processes, a novel model that is based on structure oriented lumping (SOL) and group contribution (GC) methods was proposed in this study. SOL method was applied to describe a petroleum fraction with structural increments, and GC method aimed to estimate molecular properties. The latter was achieved by associating rules between SOL structural increments and GC structures. A three-step reconstruction algorithm was developed to build a representative set of molecules from partial analytical data. First, structural distribution parameters were optimized with several properties. Then, a molecular library was created by using the optimized parameters. In the final step, maximum information entropy (MIE) method was applied to obtain a molecular fraction. Two industrial samples were used to validate the method, and the simulation results of the feedstock properties agreed well with the experimental data.

关键词: Molecular reconstruction, Structure oriented lumping, Group contribution, Monte Carlo, Maximum information entropy

Abstract: Molecular management is a promising technology to face challenges in the refining industry, such as more stringent requirements for product oil and heavier crude oil, and to maximize the value of every molecule in petroleum fractions. To achieve molecular management in refining processes, a novel model that is based on structure oriented lumping (SOL) and group contribution (GC) methods was proposed in this study. SOL method was applied to describe a petroleum fraction with structural increments, and GC method aimed to estimate molecular properties. The latter was achieved by associating rules between SOL structural increments and GC structures. A three-step reconstruction algorithm was developed to build a representative set of molecules from partial analytical data. First, structural distribution parameters were optimized with several properties. Then, a molecular library was created by using the optimized parameters. In the final step, maximum information entropy (MIE) method was applied to obtain a molecular fraction. Two industrial samples were used to validate the method, and the simulation results of the feedstock properties agreed well with the experimental data.

Key words: Molecular reconstruction, Structure oriented lumping, Group contribution, Monte Carlo, Maximum information entropy