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Computer-Aided Design of Ionic Liquids as Absorbent for Gas Separation Exemplified by CO2 Capture Cases
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2018-07-17 00:00:00 , DOI: 10.1021/acssuschemeng.8b02321
Jingwen Wang 1 , Zhen Song 2 , Hongye Cheng 1 , Lifang Chen 1 , Liyuan Deng 3 , Zhiwen Qi 1
Affiliation  

In order to design ionic liquids as absorbents for gas separation, a systematic computer-aided ionic liquid design (CAILD) methodology is applied and demonstrated by three cases of CO2 capture. Mixed-integer nonlinear programming problems are formulated, where a mass-based Absorption-Selectivity-Desorption index (ASDI) integrating the most important thermodynamic properties of ILs (i.e., gas solubility, selectivity, and desorption capacity) is proposed as the objective function and calculated by the COSMO-GC-IL inputted COSMO-SAC model. The physical properties of ionic liquids are implemented as optimization constraints, which are estimated by semiempirical models. The reliability of the thermodynamic method for IL-gas systems is validated first by comparing a large number of experimental and calculated data of Henry’s law constant of different gases in ILs. Then, comparative CAILD studies are performed for CO2 separation from flue gas (CO2/N2) to demonstrate the importance of ASDI for identifying practically attractive ILs. Afterward, the developed method is applied to design IL solvents for the separation of CO2 from syngas (CO2/H2) and sour gas (CO2/H2S). The correspondingly designed ILs for each case ([OAc] and COOH-functionalized pyridinium for CO2/H2 and CO2/N2; [AlCl4] and long branched alkyl substituted pyridinium for CO2/H2S) are analyzed from the σ-profile point of view.

中文翻译:

离子液体作为气体分离吸收剂的计算机辅助设计,以CO 2捕集箱为例

为了将离子液体设计为用于气体分离的吸收剂,应用了系统的计算机辅助离子液体设计(CAILD)方法,并通过3种CO 2案例进行了演示。捕获。提出了混合整数非线性规划问题,其中提出了将基于离子液体最重要的热力学性质(即气体溶解度,选择性和解吸能力)的基于质量的吸收选择性解吸指数(ASDI)作为目标函数,并由COSMO-GC-IL输入的COSMO-SAC模型计算得出。离子液体的物理特性被实现为优化约束,可以通过半经验模型进行估算。首先,通过比较大量不同的气体在IL中的亨利定律实验数据和计算数据,验证了IL-气体系统热力学方法的可靠性。然后,对烟道气中的CO 2分离进行比较CAILD研究(CO 2 / N 2),以证明ASDI对于识别具有吸引力的IL的重要性。之后,将开发的方法应用于设计用于从合成气(CO 2 / H 2)和酸性气体(CO 2 / H 2 S)中分离出CO 2的IL溶剂。每种情况下相应设计的ILs(对于CO 2 / H 2和CO 2 / N 2为[OAc] -和COOH官能化吡啶鎓;对于CO 2 / H 2 S为[AlCl 4 ] -和长支链烷基取代吡啶鎓)为从σ轮廓的角度进行分析。
更新日期:2018-07-17
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