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A Combined Experimental and Computational Study on the Shuttle Mechanism of Piperazine for the Enhanced CO2 Absorption in Aqueous Piperazine Blends
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2022-01-12 , DOI: 10.1021/acs.iecr.1c04123 Qinlan Luo 1, 2 , Qulan Zhou 1 , Bin Feng 3 , Na Li 1 , Shicheng Liu 1
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2022-01-12 , DOI: 10.1021/acs.iecr.1c04123 Qinlan Luo 1, 2 , Qulan Zhou 1 , Bin Feng 3 , Na Li 1 , Shicheng Liu 1
Affiliation
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Piperazine (PZ) blends containing PZ and monoethanolamine (MEA)/N-methyldiethanolamine (MDEA)/2-amino-2-methyl-propanol (AMP) were experimentally and computationally investigated to analyze their potential capabilities for CO2 capture, and the shuttle mechanism of PZ for enhanced CO2 absorption were verified. In experiments, the concentration of both PZ and MEA/MDEA/AMP were varied to show the effect of concentration ratio and the influence of amine components on the CO2 absorption rate and capacity. Experimental results showed that all the PZ blends possessed high absorption rates and large absorption capacities. To further understand the interaction behavior of amines/products and possible reaction pathways, both qualitative and quantitative 13C NMR analyses were conducted. The results indicated the conversion between absorption products, which can release free PZ to capture CO2 and consequently improve the absorption performance. Moreover, the static quantum mechanical calculations and ab initio molecular dynamics (AIMD) simulations combined with metadynamics sampling were conducted to evaluate the thermodynamic stability of absorption products and kinetically favorable key elementary reactions in PZ blends. This study highlights an accurate description of the shuttle effect of PZ for the enhanced CO2 capture by PZ blends.
中文翻译：
哌嗪穿梭机制增强水性哌嗪混合物中 CO2 吸收的实验和计算相结合的研究
对含有 PZ 和单乙醇胺 (MEA)/ N-甲基二乙醇胺 (MDEA)/2-氨基-2-甲基-丙醇 (AMP) 的哌嗪 (PZ) 混合物进行了实验和计算研究，以分析它们捕获CO 2的潜在能力，以及穿梭验证了PZ增强CO 2吸收的机理。在实验中，改变 PZ 和 MEA/MDEA/AMP 的浓度以显示浓度比的影响和胺组分对 CO 2的影响吸收率和容量。实验结果表明，所有 PZ 共混物均具有高吸收率和大吸收容量。为了进一步了解胺/产物的相互作用行为和可能的反应途径，进行了定性和定量13 C NMR 分析。结果表明吸收产物之间的转化，可以释放游离PZ捕获CO 2从而提高吸收性能。此外，还进行了静态量子力学计算和从头算分子动力学 (AIMD) 模拟与元动力学采样相结合，以评估 PZ 共混物中吸收产物的热力学稳定性和动力学上有利的关键基本反应。本研究强调了对 PZ 穿梭效应的准确描述，以提高 PZ 混合物对 CO 2的捕获能力。
更新日期：2022-01-26
中文翻译：
哌嗪穿梭机制增强水性哌嗪混合物中 CO2 吸收的实验和计算相结合的研究
对含有 PZ 和单乙醇胺 (MEA)/ N-甲基二乙醇胺 (MDEA)/2-氨基-2-甲基-丙醇 (AMP) 的哌嗪 (PZ) 混合物进行了实验和计算研究，以分析它们捕获CO 2的潜在能力，以及穿梭验证了PZ增强CO 2吸收的机理。在实验中，改变 PZ 和 MEA/MDEA/AMP 的浓度以显示浓度比的影响和胺组分对 CO 2的影响吸收率和容量。实验结果表明，所有 PZ 共混物均具有高吸收率和大吸收容量。为了进一步了解胺/产物的相互作用行为和可能的反应途径，进行了定性和定量13 C NMR 分析。结果表明吸收产物之间的转化，可以释放游离PZ捕获CO 2从而提高吸收性能。此外，还进行了静态量子力学计算和从头算分子动力学 (AIMD) 模拟与元动力学采样相结合，以评估 PZ 共混物中吸收产物的热力学稳定性和动力学上有利的关键基本反应。本研究强调了对 PZ 穿梭效应的准确描述，以提高 PZ 混合物对 CO 2的捕获能力。
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