CO₂ capture and storage technology, which is used to control the rate of global warming, is the most promising and feasible solution to reduce the concentration of CO₂ in the atmosphere. In this work, experiment and simulation of CO₂ capture process using low transition temperature mixtures (LTTMs) as solvents are studied. First, LTTMs were synthesized by using levulinic acid as hydrogen bond donor (HBD) and tetraethylammonium chloride as hydrogen bond acceptor (HBA). The solubility of CO₂ in LTTMs was measured and effects of the mole ratio of HBD to HBA on solubility were also examined. It demonstrated that the solubility of CO₂ in LTTMs increased with the increasing pressure or the decreasing temperature. Henry’s constants and thermodynamic properties such as Gibbs energy, enthalpy and entropy of dissolution were deduced by correlating the solubility data. Second, in order to explain the absorption mechanism, σ-profiles were adopted to study the molecular interactions between HBD/HBA/LTTMs and CO₂. The analysis for geometry, interaction energy, independent gradient model and atoms in molecules were performed to explain the interaction mechanisms between CO₂ and HBD/HBA/LTTMs. Moreover, CO₂ capture process with LTTMs as solvents was simulated using Aspen Plus software. The design variables of CO₂ capture process were optimized using multi-objective generic algorithm, and the optimal operating parameters were obtained. At last, the dynamic controllability of CO₂ capture process was studied and an effective control structure was proposed, which worked quite well for the disturbances in both feed flow rate and feed composition.

用于控制全球变暖速率的CO ₂捕获和存储技术是降低大气中CO ₂浓度的最有希望和可行的解决方案。在这项工作中，研究了使用低转变温度混合物（LTTM）作为溶剂的CO ₂捕集过程的实验和模拟。首先，通过使用乙酰丙酸作为氢键供体（HBD）和氯化四乙铵作为氢键受体（HBA）合成LTTM。测量了LTTM中CO ₂的溶解度，并且还研究了HBD与HBA的摩尔比对溶解度的影响。表明了CO ₂的溶解度随着压力增加或温度降低，LTTMs的增加。通过关联溶解度数据推导出亨利常数和热力学性质，例如吉布斯能量，焓和溶解熵。其次，为了解释吸收机理，采用σ谱研究HBD / HBA / LTTM与CO ₂之间的分子相互作用。进行了几何，相互作用能，独立梯度模型和分子中原子的分析，以解释CO ₂与HBD / HBA / LTTM之间的相互作用机理。此外，使用Aspen Plus软件模拟了以LTTM为溶剂的CO ₂捕集过程。CO ₂的设计变量采用多目标通用算法对捕获过程进行了优化，得到了最优的运行参数。最后，对CO ₂捕集过程的动态可控性进行了研究，提出了一种有效的控制结构，该结构对饲料流量和饲料成分的扰动都起到了很好的作用。