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

Jincai Chen; Zhou Fang; Tong Qiu

doi:10.1016/j.cjche.2017.09.013

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

Selected Papers from the Chinese Process Systems Engineering Annual Meeting 2017 | Updated：2026-01-06

- Molecular reconstruction model based on structure oriented lumping and group contribution methods
- Molecular reconstruction model based on structure oriented lumping and group contribution methods
- 中国化学工程学报（英文版） 2018年26卷第8期页码：1677-1683
- Affiliations：
  
  Department of Chemical Engineering, Tsinghua University,Beijing,China,100084
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2017.09.013
  中图分类号：
- 纸质出版：2018
- Accepted：
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Jincai Chen, Zhou Fang, Tong Qiu. Molecular reconstruction model based on structure oriented lumping and group contribution methods[J]. 中国化学工程学报（英文版）, 2018,26(8):1677-1683.

Jincai Chen, Zhou Fang, Tong Qiu. Molecular reconstruction model based on structure oriented lumping and group contribution methods[J]. Chin.J.Chem.Eng., 2018, 26(8): 1677-1683.
Jincai Chen, Zhou Fang, Tong Qiu. Molecular reconstruction model based on structure oriented lumping and group contribution methods[J]. 中国化学工程学报（英文版）, 2018,26(8):1677-1683. DOI： 10.1016/j.cjche.2017.09.013.

Jincai Chen, Zhou Fang, Tong Qiu. Molecular reconstruction model based on structure oriented lumping and group contribution methods[J]. Chin.J.Chem.Eng., 2018, 26(8): 1677-1683. DOI： 10.1016/j.cjche.2017.09.013.

摘要

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.

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