In this work, the post-combustion CO₂ chemical capture using the [P₂₂₂₈][CNPyr] and the [P₆₆₆₁₄][CNPyr] Aprotic Heterocyclic Anion Ionic Liquids (AHA ILs) is analyzed. To model the unit operations in the Aspen Plus commercial process simulator, a multiscale a priori COSMO-based methodology developed in our group able to include the AHA IL into the simulator database is used. This methodology takes advantages of combined quantum chemistry and statistical thermodynamics (COSMO-RS) to predict the component properties needed to include new non-databank compounds into the AspenOne process simulator suite. In Aspen Plus, the CO₂ capture process to treat a multicomponent flue gas by chemical absorption is modeled. The absorption operation is simulated using the RADFRAC rigorous model of a commercial packed column both in Rate-based (mass transfer limitations considered) and Equilibrium modes. The heat of reaction and the mass transfer kinetics are considered to properly model the absorption efficiency at isothermal and adiabatic operating conditions. Tetraglyme is proposed as a co-solvent able to both improve the concentration of CO₂ present in the liquid phase and minimize the mass transfer limitations. Afterward, the multicomponent desorption (CO₂ and H₂O must be desorbed) is analyzed at 115 °C and 1 bar. A recirculation of CO₂ is proposed as stripping fluid able to reduce water partial pressure and, therefore, improve the water desorption. The complete CO₂ capture process is then simulated analyzing the recycled water effects and recalculating the solvent needs. Finally, the energy and solvent expenses are compared to other CO₂ capture technologies proposed in the literature.

在这项工作中，分析了使用[P ₂₂₂₈ ] [CNPyr]和[P ₆₆₆₁₄ ] [CNPyr]非质子性杂环阴离子液体（AHA ILs）燃烧后的CO ₂化学捕集。为了在Aspen Plus商业过程仿真器中对单元操作进行建模，我们使用了我们小组开发的基于COSMO的多尺度先验方法，该方法能够将AHA IL包含在仿真器数据库中。这种方法论结合了量子化学和统计热力学（COSMO-RS）的优势，可以预测将新的非数据库化合物包括到AspenOne过程仿真器套件中所需的组件特性。在Aspen Plus中，CO ₂对通过化学吸收处理多组分烟道气的捕集过程进行了建模。吸收操作是使用RADFRAC严格的商业填料塔模型在速率（基于传质限制）和平衡模式下进行模拟的。反应热和传质动力学被认为可以适当地模拟等温和绝热操作条件下的吸收效率。提出将Tetraglyme用作助溶剂，其既可以改善液相中存在的CO ₂的浓度又可以最小化传质限制。然后，在115°C和1 bar下分析多组分解吸（必须解吸CO ₂和H ₂ O）。CO ₂的再循环有人提出将“”用作能够降低水分压并因此改善水的解吸的汽提液。然后模拟完整的CO ₂捕集过程，分析回收水的影响并重新计算溶剂需求。最后，将能量和溶剂费用与文献中提出的其他CO ₂捕集技术进行了比较。