Nowadays, new technologies are being developed to substitute conventional energy resources. Biogas has emerged to avoid the intensification of global warming and promote waste valorization. However, undesirable chemicals must be removed prior to its utilization. Siloxanes stand out as biogas contaminants since they can damage process equipment’s. Therefore, in this work, COSMO-based/Aspen Plus computational methodology was applied to evaluate, as first-time, ionic liquids (ILs) as siloxanes absorbents on biogas upgrading context. Thus, molecular simulation using COSMO-RS method was used to analyze the interactions between siloxanes/ILs based on excess properties. Moreover, it was used to select the most promising ILs among a wide sample (9 0 0) of solvents for latter process simulation stage based on thermodynamics (Henry’s law constants) and kinetics (low viscosity). The results revealed that ILs with fluorinated anions are the best for the task. Then, the performance of selected ILs on siloxane capture at industrial scale was evaluated by means of Aspen Plus process simulations. Thus, the absorption efficiency in a packed column was analyzed by comparing the silicon concentration in outlet gas stream for each IL, using a rigorous RADFRAC column in Rate-base mode. Operating pressure inside the column was also studied as key operating variable. Last, simulations of the complete siloxane capture processes were carried out to treat a realistic biogas stream, including the analysis of both absorption and regeneration columns. Process simulation results revealed that thermodynamics is the key property for the selection of ILs for siloxanes capture. Moreover, most of the selected ILs can satisfy silicon outlet concentration legislation (<5 mg_Si/Nm³) in almost all the studied operating conditions. Last, solvent regeneration using air stripping column demonstrated the reversibility of the process in mild conditions of temperature (100 °C) and vacuum pressure (0.1 bar). In sum, ILs are proposed as promising siloxanes absorbents of siloxanes-containing streams, mainly focused on biogas upgrading.

如今，正在开发新技术来替代常规能源。为了避免全球变暖加剧和促进废物增值，出现了沼气。但是，在使用之前必须去除不良化学物质。硅氧烷是沼气污染物，因为它们会损坏工艺设备，因此脱颖而出。因此，在这项工作中，基于COSMO / Aspen Plus的计算方法被首次评估了作为沼气升级环境下作为硅氧烷吸收剂的离子液体（ILs）。因此，使用COSMO-RS方法进行分子模拟可基于过量特性分析硅氧烷/ IL之间的相互作用。此外，它可用于根据热力学（亨利定律常数）和动力学（低粘度）在广泛的溶剂样品（9 0 0）中选择最有希望的IL，用于后期工艺模拟阶段。结果表明，含氟阴离子的离子液体最适合该任务。然后，通过Aspen Plus工艺模拟评估所选的ILs在工业规模上对硅氧烷捕获的性能。因此，使用严格的RADFRAC色谱柱以速率为基础，通过比较每种IL的出口气流中的硅浓度来分析填充色谱柱中的吸收效率。柱内的操作压力也作为关键操作变量进行了研究。最后，对完整的硅氧烷捕获过程进行了模拟，以处理实际的沼气流，包括吸收柱和再生柱的分析。过程仿真结果表明，热力学是选择用于捕获硅氧烷的IL的关键特性。此外，大多数选定的离子液体都可以满足硅出口浓度法规（<5 mg_Si / Nm ³）在几乎所有研究的工作条件下。最后，使用空气汽提柱进行溶剂再生证明了该过程在温度（100°C）和真空压力（0.1 bar）的温和条件下具有可逆性。总而言之，ILs被提议作为有希望的含硅氧烷流的硅氧烷吸收剂，主要集中在沼气的提质上。