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

doi:10.1016/j.cjche.2017.09.013

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

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

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/Abstract

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

Jincai Chen, Zhou Fang, Tong Qiu. Molecular reconstruction model based on structure oriented lumping and group contribution methods[J]. Chinese Journal of Chemical Engineering, 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.

参考文献

[1] R.J. Quann, S.B. Jaffe, Structure-oriented lumping:describing the chemistry of complex hydrocarbon mixtures, Ind. Eng. Chem. Res. 31(11) (1992) 2483-2497.

[2] R.J. Quann, S.B. Jaffe, Building useful models of complex reaction systems in petroleum refining, Chem. Eng. Sci. (1996).

[3] R.J. Quann, Modeling the chemistry of complex petroleum mixtures, Environ. Health Perspect. 1066(1998) 1441-1448.

[4] Y. Zhang, A Molecular approach for charcterization and property predicitions of petroleum mixtures with applications to refinery modelling, University of Manchester, Ph. D. Thesis, Manchester, UK, 1999.

[5] J. Gomez-Prado, N. Zhang, C. Theodoropoulos, Characterization of heavy petroleum fractions using modified molecular-type homologous series (MTHS) representation, Energy 33(6) (2008) 974-987.

[6] S.P. Pyl, Z. Hou, K.M. Van Geem, et al., Modeling the composition of crude oil fractions using constrained homologous series, Ind. Eng. Chem. Res. 50(18) (2011) 10850-10858.

[7] M. Neurock, C. Libanati, A. Nigam, et al., Monte-Carlo simulation of complex-reaction systems-Molecular-structure and reactivity in modeling heavy oils, Chem. Eng. Sci. 45(8) (1990) 2083-2088.

[8] D. Hudebine, J.J. Verstraete, Molecular reconstruction of LCO gasoils from overallpetroleum analyses, Chem. Eng. Sci. 59(22-23) (2004) 4755-4763.

[9] D. Hudebine, J.J. Verstraete, Reconstruction of petroleum feedstocks by entropy maximization. application to FCC gasolines, Oil Gas Sci. Technol. 66(3) (2011) 437-460.

[10] X.T. Ren, L. Yan, H.P. Shen, Simulation study of molecular composition of residue, Pet. Process. Petrochem. 46(11) (2015) 1-6(in Chinese).

[11] K.G. Joback, R.C. Reid, Estimation of pure-component properties from group-contributions, Chem. Eng. Commun. 57(1-6) (1987) 233-243.

[12] L. Constantinou, R. Gani, New group-contribution method for estimating properties of pure compounds, AIChE J. 40(10) (1994) 1697-1710.

[13] J. Marrero, R. Gani, Group-contribution based estimation of pure component properties, Fluid Phase Equilib. 183-184(2001) 183-208.

[14] S. Kirkpatrick, C.D. Gelatt, M.P. Vecchi, Optimization by simulated annealing, Science 220(4598) (1983) 671-680.

[15] C.E. Shannon, A mathematical theory of communication, Bell Syst. Tech. J. 3(27) (1948) 379-423.

[16] T. Qiu, J.C. Chen, Z. Fang, Molecular reconstruction model for petroleum fractions based on structure oriented lumping, J. Tsinghua Univ. Sci. Technol. 56(4) (2016) 424-429(in Chinese).

[17] Y. Pan, B. Yang, X. Zhou, Feedstock molecular reconstruction for secondary reactions of fluid catalytic cracking gasoline by maximum information entropy method, Chem. Eng. J. 281(2015) 945-952.

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

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

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