Multi-scale simulation of the 1,3-butadiene extraction separation process with an ionic liquid additive

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	Multi-scale simulation of the 1,3-butadiene extraction separation process with an ionic liquid additive
	Tian, Xiao 1,2; Zhang, Xiangping 1; Wei, Lu 1; Zeng, Shaojuan 1; Huang, Lei 1; Zhang, Suojiang 1
刊名	GREEN CHEMISTRY
	2010
卷号	12 期号:7 页码:1263-1273
关键词	MOLECULAR-DYNAMICS SIMULATIONS MELTING-POINT ASPEN PLUS NITRILE COMPOUNDS HYDROGEN-BONDS ENERGY SELECTIVITY WATER DISTILLATION PREDICTION
ISSN号	1463-9262
通讯作者	Tian, XA
英文摘要	A multi-scale simulation method is proposed to enable screening of ionic liquids (ILs) as entrainers in extractive distillation. The 1,3-butadiene production process with acetonitrile (ACN) was chosen as a research case to validate the feasibility of the methodology. Ab initio calculations were first carried out to further understand the influence of ionic liquids on the selectivity of ACN and the solubility of C(4) fractions in [C(n)MIM][PF(6)](n = 2-8), [C(2)MIM][X] (X = BF(4)(-), Cl(-), PF(6)(-), Br(-)), by investigating the microstructure and intermolecular interaction in the mixture of C(4) fractions and several selected ionic liquids. It was found that the selectivity of the ionic liquid is determined by both its polarity and hydrogen-bonding ability. Based on the analysis, a suitable ionic liquid was chosen. With the ab initio calculation, a priori prediction of thermophysical data of the IL-containing system was performed with COSMO-RS. The calculation revealed that the selectivity of the extractive solvent was increased by an average of 3.64% after adding [C(2)MIM][PF(6)]. With above calculations, an improved ACN extraction distillation process using ILs as an entrainer was proposed, and a configuration for the new process was constructed. Based on the established thermodynamic models which have considered the properties from the molecular structure of ILs, process simulation was performed to obtain the process parameters which are important for the new process design. The simulation results indicated that the temperatures at the bottom of the extractive distillation column with the ionic liquid as an additive are lowered by an average of 3.1 degrees C, which is significant for inhibition of polymerization. We show that the ACN consumption using this process can be lowered by 24%, and the energy consumption can likewise be lowered by 6.62%.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Multidisciplinary
研究领域[WOS]	Chemistry
关键词[WOS]	MOLECULAR-DYNAMICS SIMULATIONS ; MELTING-POINT ; ASPEN PLUS ; NITRILE COMPOUNDS ; HYDROGEN-BONDS ; ENERGY ; SELECTIVITY ; WATER ; DISTILLATION ; PREDICTION
收录类别	SCI
语种	英语
WOS记录号	WOS:000279566300021
公开日期	2013-11-28
内容类型	期刊论文
版本	出版稿
源URL	[http://ir.ipe.ac.cn/handle/122111/6242]
专题	过程工程研究所_多相复杂系统国家重点实验室
作者单位	1.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Tian, Xiao,Zhang, Xiangping,Wei, Lu,et al. Multi-scale simulation of the 1,3-butadiene extraction separation process with an ionic liquid additive[J]. GREEN CHEMISTRY,2010,12(7):1263-1273.
APA	Tian, Xiao,Zhang, Xiangping,Wei, Lu,Zeng, Shaojuan,Huang, Lei,&Zhang, Suojiang.(2010).Multi-scale simulation of the 1,3-butadiene extraction separation process with an ionic liquid additive.GREEN CHEMISTRY,12(7),1263-1273.
MLA	Tian, Xiao,et al."Multi-scale simulation of the 1,3-butadiene extraction separation process with an ionic liquid additive".GREEN CHEMISTRY 12.7(2010):1263-1273.