基于COSMO-RS方法整体煤气化联合循环碳捕集物理吸收剂的评选

本文针对整体煤气化联合循环碳捕集原料气的特性，采用COSMO-RS软件，计算了温度为298.15K，150种不含N原子的常用有机溶剂与CO2体系的亨利系数。结果发现溶剂分子含羟基数目越多，CO2的溶解量越低；醚、酮、酯类溶剂溶解CO2性能较好；酸、醇、烷烃溶解CO2能力较差。采用等温合成法测定了温度为298.15K，压力范围为0~1.3MPa，CO2在4种富含醚基酯基吸收剂中的溶解度，计算了体系的亨利系数。结果发现实验数据与预测值一致性较好，其中卡必醇醋酸酯表现最为优异，是适合整体煤气化联合循环碳捕集、并具有进一步研究价值的物理吸收剂。

Absorbent selection based on the COSMO-RS method for carbon capture in integrated gasification combined cycle plant

Around 150 commonly used industrial solvents, with and without N atoms in their molecules, have been compared as absorbents at T=298.15K for carbon capture in IGCC plants according to the feed gas characteristics. Henry's constants of the CO2+absorbent systems were calculated using the COSMO-RS software. It was found that the amount of CO2 absorbed decreased with the increasing number of hydroxyl groups in the absorbent molecule. Absorbents having ether, ketone or ester groups show excellent absorption behavior for CO2. However, acids, alcohols and alkanes show the worst dissolving ability for CO2. The isothermal synthesis method was employed for the determination of CO2 solubility in four selected absorbents with ether and ester groups at T=298.15K and pressures up to 1.3MPa. In addition, Henry's constants of the above systems were calculated. It was found that the experimental data showed good agreement with the predicted values. It was found that diethylene glycol monoethyl ether acetate (carbitol acetate) was the best absorbent for CO2 and this material should be studied further for use in carbon capture in an integrated gasification combined cycle(IGCC) plant.