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

Screening of ionic liquids for solvent-sensitive extraction –with deep desulfurization as an example

“…extractive capacity and selectivity of solvent, based on the infinite dilution activity coefficient (Anantharaj and Banerjee, 2010;Wilfred et al, 2013;Lei et al, 2006;Lei et al, 2007;Jork et al, 2005;Tian et al, 2010). However, as mentioned above, these two parameters are not adequate for evaluating the extractive performances of solvents in solventsensitive systems.…”

“…Therefore, a reliable and efficient simulation-based solvent screening method is highly desirable. Until now, a number of theoretical models have been applied for modeling phase behaviors of IL-involved systems, e.g., the classical liquid activity coefficient models NRTL and UNIFAC (Alonso et al, 2007;Lei et al, 2008Lei et al, , 2014Rodríguez-Cabo et al, 2013;Tian et al, 2010) and models based on statistical associating fluid theory PC-SAFT (Paduszynśki and Domanśka, 2012). Nevertheless, these models present a limited predictive capability since they normally require experimentally fitted parameters.…”

Enterprise Ionic Liquids Database (ILUAM) for Use in Aspen ONE Programs Suite with COSMO-Based Property Methods

“…This solution has been addressed by several research groups in different application fields and using rather dissimilar strategies 7,[12][13][14][15][16][17][18][19] . In particular, our group has been worked 20 in the integration of the molecular modeling and the process simulation via the COSMO-based 21,22 In the last five years, we have successfully applied COSMO-based/Aspen Plus (Aspen HYSYS) procedure to the design and analysis of new different processes using ILs: absorption of toluene in packed/tray columns 30 , absorption refrigeration cycles 31 , aromatic-aliphatic separation by liquidliquid extraction 25,32,33 , extractive distillation 34 and CO 2 capture by physical absorption 9 .…”

Process Analysis and Multi‐Objective Optimization of Ionic Liquid‐Containing Acetonitrile Process to Produce 1,3‐Butadiene

“…According to the experiments and ab initio calculations, the relative volatilities of C 4 fractions could be changed remarkably in the presence of [C 2 MIM][PF 6 ], that is, better separation could be realized [31]. However, an optimal content of [C 2 MIM][PF 6 ] in the solvent was not determined in that work.…”

“…Recently, it was found that some ILs can remarkably improve the performance of the 1,3-butadiene production process with acetonitrile [31]. Therefore, in this work, a simulation of the separation process was demonstrated in detail to firstly assess the performance of ILs on the industrial scale.…”