| 基于酸度系数(pKa)模型的胺法SO2捕集过程多目标效能分析 |
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| 引用本文： | 王东亮,谢江鹏,孟文亮,李婧玮,周怀荣. 基于酸度系数(pKa)模型的胺法SO2捕集过程多目标效能分析[J]. 化工进展, 2022, 41(10): 5669-5676. DOI: 10.16085/j.issn.1000-6613.2022-0015 |
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| 作者姓名： | 王东亮 谢江鹏 孟文亮 李婧玮 周怀荣 |
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| 作者单位： | 兰州理工大学石油化工学院,甘肃兰州730050;甘肃省低碳能源化工重点实验室,甘肃兰州730050 |
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| 基金项目： | 甘肃省科技重大专项(19ZD2G1D001) |
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| 摘 要： | 筛选高SO2吸收容量、低解吸能耗的吸收剂是提高胺基烟气SO2捕集工艺应用潜力的重要途径。本研究采用SMD连续溶剂化模型和密度泛函理论在M05-2X/6-31G*基组水平上预测了5种有机二胺类物质的pKa，基于预测的pKa建立起吸收剂对SO2吸收容量和解吸反应热的数学模型，以探讨有机二胺-酸-水三元体系吸收剂捕集SO2过程中的效能关系。结果表明，数学模型符合工程精度要求。二胺的SO2吸收容量和脱质子反应焓都随pKa增大而增加，筛选有机胺吸收剂展现出对SO2吸收容量和反应焓的多目标矛盾性特征；量化了5种二胺的SO2循环吸收容量和解吸反应热的数值关系，在相同SO2循环容量条件下，5种二胺中羟乙基哌嗪（HEP）的解吸热最小，HEP为有机二胺-酸-水三元体系中的一种潜力二胺类吸收剂。
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| 关 键 词： | 有机胺 SO2捕集 分子模拟 吸收容量 解吸反应热 |
| 收稿时间： | 2022-01-04 |
Multi-objective capacity and heat analysis of amine-based SO2 capture process from acidity coefficient (pKa) model |
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| WANG Dongliang,XIE Jiangpeng,MENG Wenliang,LI Jingwei,ZHOU Huairong. Multi-objective capacity and heat analysis of amine-based SO2 capture process from acidity coefficient (pKa) model[J]. Chemical Industry and Engineering Progress, 2022, 41(10): 5669-5676. DOI: 10.16085/j.issn.1000-6613.2022-0015 |
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| Authors: | WANG Dongliang XIE Jiangpeng MENG Wenliang LI Jingwei ZHOU Huairong |
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| Affiliation: | 1.School of Petrochemical Engineering, Lanzhou University of Technology, Lanzhou 730050, Gansu, China
2.Key Laboratory of Low Carbon Energy and Chemical Engineering of Gansu Province, Lanzhou 730050, Gansu, China |
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| Abstract: | The screening of absorbent with high SO2 absorption capacity and low desorption energy consumption is important to improve the amine-based SO2 capture process from flue gas. The pKa values of five diamines were calculated using SMD continuous solvation model and density functional theory at the M05-2X/6-31G* base set level. Two mathematical models of SO2 absorption capacity and desorption reaction heat of diamines were established based on the predicted pKa values. The relationship of SO2 absorption capacity and desorption reaction heat was discussed for the diamine-acid-water ternary absorbent system. The results showed that the mathematical model met the requirement of engineering precision. The SO2 absorption capacity and deprotonation reaction enthalpy of diamines were increased with the increase of pKa value. In the screening of organic diamine absorbents, the multi-objective contradictory characteristics of SO2 absorption capacity and reaction enthalpy were revealed. The numerical relationship between SO2 cyclic absorption capacity and desorption reaction heat of the five diamines was obtained. The desorption reaction heat of hydroxyethylpiperazine (HEP) was the smallest under the same SO2 circulating capacity among the five diamines. So, HEP is a promising absorbent in organic diamine-acid-water ternary systems. |
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| Keywords: | organic amine SO2 capture molecular simulation absorption capacity desorption reaction heat |
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