A New Evaluation Method of Extraction Agent in Extractive Distillation by Using Molecular Simulation

化学工业与工程

Chemcial Industry and Engineering

2017, Vol. 34

Issue (5) :77-82 DOI: 10.13353/j.issn.1004.9533.20161011

Current Issue | Next Issue | Archive | Adv Search

<< | >>

A New Evaluation Method of Extraction Agent in Extractive Distillation by Using Molecular Simulation

Wen Yantong¹, Liu Botan^1,2, Shen Yantong¹, Zang Xuegang³, Tang Zhongli¹

1. State Key Laboratory of Chemical Engineering (Tianjin University), Tianjin 300072, China;
2. College of Chemical Engineering and Materials Science, Tianjin University of Science and Technology, Tianjin 300457, China;
3. Tianjin Cleantech Co. Ltd, Tianjin 300384, China

Abstract	Reference	Related Articles

Download: PDF (1718KB) HTML () Export: BibTeX or EndNote (RIS) Supporting Info

Abstract

Extractive distillation is an effective separation method in chemical engineering industry, and the selection of the extraction agents affect greatly the feasibility and economy of extractive distillation process. This paper is a heuristic research of applying the molecular simulation software, Material Studio(MS), to calculate the mixing energy of binary systems and using the mixing energy as the criteria for extractive agent selection. In this paper, a typical example of benzene and cyclohexane binary system was given for illustration and some certain solvents were chosen as candidate extraction agents. The mixing energy between the solvent molecular and benzene was given by MS calculation, so was the mixing energy between the same extraction solvent molecular and cyclohexane. Then, the gap of the two mixing energies was computed, and this gap was the final criteria for candidate solvents. The selectivity from reported literatures or calculated by the infinite dilution activity coefficients by NRTL model were used to validate the method. It is indicated that the gap of the two mixing energies increased via the increasing of selectivity, which lay a solid foundation for further research and new methods for choosing extraction agents.

	Service

	Email this article
	Add to my bookshelf
	Add to citation manager
	Email Alert
	RSS
	Articles by authors
	Wen Yantong
	Liu Botan
	Shen Yantong
	Zang Xuegang
	Tang Zhongli

Keywords： molecular simulation； extractive distillation； selectivity； solvent； binary mixture

Received 2016-01-12;

About author:

Cite this article:

Wen Yantong, Liu Botan, Shen Yantong, Zang Xuegang, Tang Zhongli.A New Evaluation Method of Extraction Agent in Extractive Distillation by Using Molecular Simulation[J] Chemcial Industry and Engineering, 2017,V34(5): 77-82

[1] 刘国标,刘伯潭,袁希钢,等. 萃取精馏的计算传质学模拟与实验验证[J]. 化工学报, 2010, 61(7): 1 809-1 814 Liu Guobiao, Liu Botan, Yuan Xigang, et al. Computational mass transfer simulation of extractive distillation and its experimental confirmation[J]. CIESC Journal, 2010, 61(7): 1 809-1 814(in Chinese)
[2] 李瑞,崔现宝,吴添,等. 基于COSMO-SAC模型的离子液体萃取剂的选择[J]. 化工学报, 2013, 64(2): 452-469 Li Rui, Cui Xianbao, Wu Tian, et al. Selection of ionic liquid solvent for liquid-liquid extraction based on COSMO-SAC model[J]. CIESC Journal, 2013, 64(2): 452-469(in Chinese)
[3] 宋海华,张学岗,宋高鹏. 萃取精馏溶剂的选择(Ⅰ)溶剂分子QSPR的人工神经网络模型[J]. 化工学报, 2007, 58(8): 2 010-2 015 Song Haihua, Zhang Xuegang, Song Gaopeng. Selection of solvents for extractive distillation (Ⅰ)Artificial neural network model for QSPR of solvents[J]. CIESC Journal, 2007, 58(8): 2 010-2 015(in Chinese)
[4] 张学岗. 分离过程质量分离剂的计算机辅助分子设计[D]. 天津: 天津大学, 2008 Zhang Xuegang. Computer aided molecular design of solvents for separation processes[D]. Tianjin: Tianjin University, 2008(in Chinese)
[5] 宋静. 环境友好的分离过程溶剂的计算机辅助分子设计[D]. 天津: 天津大学, 2008 Song Jing. Computer-Aided molecular design of environmental friendly solvents for separation process[D]. Tianjin: Tianjin University, 2008(in Chinese)
[6] Frenkel D, Smit B. Understanding molecular simulation: From algorithms to applications[M]. San Diego: Academic Press, 2002
[7] Mei L, Han R, Fu Y, et al. Solvent selection for polyacrylonitrile using molecular dynamic simulation and the effect of process parameters of magnetic-field-assisted electrospinning on fiber alignment[J]. High Performance Polymers, 2015, 27(4): 439-448
[8] Ahmadi A, Freire J J. Molecular dynamics simulation study of compatibility for the polyvinylmethylether/polystyrene mixture[J]. Molecular Simulation, 2008, 34(10/15): 1 253-1 258
[9] Abou-Rachid H, Lussier L S, Ringuette S, et al. On the correlation between miscibility and solubility properties of energetic plasticizers/polymer blends: Modeling and simulation studies[J]. Propellants Explosives Pyrotechnics, 2008, 33(4): 301-310
[10] Zhuang Q, Xue Z, Liu X, et al. Molecular simulation of miscibility of poly(2,6-dimethyl-1,4-phenylene ether)/poly(styrene-co-acrylonitrile) blend with the compatibilizer triblock terpolymer SBM[J]. Polymer Composites, 2011, 32(10): 1 671-1 680
[11] Ramirez-Gutierrez D, Nieto-Draghi C, Pannacci N, et al. Surface photografting of acrylic acid on poly(dimethylsiloxane). Experimental and dissipative particle dynamics studies[J]. Langmuir, 2015, 31(4): 1 400-1 409
[12] Flory P J. Principles of polymer chemistry[M]. US: Cornell University Press, 1953
[13] Akkermans R L C, Spenley N A, Robertson S H. Monte Carlo methods in materials studio[J]. Molecular Simulation, 2013, 39(14/15): 1 153-1 164
[14] Blanco M J. Molecular silverware 1. General solutions to excluded volume constrained problems[J]. Comput Chem, 1991, 12: 237-247
[15] Fan C, Olafson B D, Blanco M, et al. Application of molecular simulation to derive phase diagrams of binary mixtures[J]. Macromolecules, 1992, 25(14): 3 667-3 676
[16] 张志刚,徐世民,李鑫刚,等. 萃取精馏溶剂选择性的温度效应[J]. 化工学报, 2004, 55(10): 1 740-1 742 Zhang Zhigang, Xu Shimin, Li Xingang, et al. Influence of temperature on solvent selectivity for extractive distillation [J]. Journal of Chemical Industry and Engineering (China), 2004, 55(10): 1 740-1 742(in Chinese)
[17] 张志刚,徐世民,张卫江,等. 萃取精馏分离苯和环己烷的二元混合溶剂[J]. 天津大学学报, 2006, 39(4): 424-427 Zhang Zhigang, Xu Shimin, Zhang Weijiang, et al. Binary mixed solvents for separating benzene-cyclohexane by extractive distillation[J]. Journal of Tianjin University, 2006, 39(4): 424-427(in Chinese)
[18] 杨振生,李春利,吴锦元. 萃取精馏法分离环己烷-环己烯-苯物系的新溶剂选择方法[J]. 石油化工, 2001, 30(4): 285-288 Yang Zhensheng, Li Chunli, Wu Jinyuan. A novel method for selection of solvent for extractive distillation for separating cyclohexane-cyclohexene-benzene [J]. Petrochemical Technology, 2001, 30(4): 285-288(in Chinese)
[19] 张卫江,张志刚,徐世民,等. 常规间歇萃取精馏分离苯-环己烷的研究[J]. 化学工程, 2006, 34(4): 5-8 Zhang Weijiang, Zhang Zhigang, Xu Shimin, et al. Study on separating benzene-cyclohexane by regular batch extractive distillation[J]. Chemical Engineering(China), 2006, 34(4): 5-8(in Chinese)
[20] 张进,岳国君,董红星,等. 苯, 环己烷, N,N-二甲基甲酰胺和硫氰酸钾四元体系液液平衡测定及关联[J]. 高校化学工程学报,2013, 27(2): 330-333 Zhang Jin, Yue Guojun, Dong Hongxing, et al. Liquid-Liquid equilibria determination and correlation for systen of benzene+cyclohexane+N,N-dimethylformamide+potassium thiocyanate[J]. Journal of Chemical Engineering of Chinese Universities, 2013, 27(2): 330-333(in Chinese)
[21] 张亲亲,潘奋进,张爱笛,等. 萃取精馏分离甲醇-丁酮萃取剂的选择[J]. 化学工业与工程, 2015, 32(5): 92-97 Zhang Qinqin, Pan Fenjin, Zhang Aidi, et al. Solvent selection for extractive distillation separation of the methanol-butanone azeotrope system[J]. Chemical Industry and Engineering, 2015, 32(5): 92-97(in Chinese)
[22] 马利娜,计伟荣,计建炳. 1-乙基-3-甲基咪唑二氨腈盐中各类溶质无限稀释活度系数的测定[J]. 高校化学工程学报, 2008, 22(4): 547-552 Ma Lina, Ji Weirong, Ji Jianbing. Measurement of infinite diluted activity coefficient of solutes in 1-ethyl-3-methylimidazolium dicyanamide[J]. Journal of Chemical Engineering of Chinese Universities, 2008, 22(4): 547-552(in Chinese)