Assessment of novel solvent system for CO2 capture applications. (1st April 2023)

• Record Type: Journal Article
• Authors: Sharif, Maimoona; Fan, Huifeng; Wu, Xiaomei; Yu, Yunsong; Zhang, Tingting; Zhang, Zaoxiao
• Is Part Of: Fuel. Volume 337(2023)
• Publication Date: 2023-04-01
• Subjects: CO2 capture -- Mean square displacement analysis -- Intermolecular interactions -- Radial distribution function -- Molecular dynamic simulation; Fuel -- Periodicals; Coal -- Periodicals; Coal; Fuel; Periodicals; 662.6
• DOI: 10.1016/j.fuel.2022.127218
• Languages: English
• ISSNs: 0016-2361

Abstract

Highlights: The diffusivity and intermolecular interaction strength of various amine blends are examined. 2EAE-TMPAD, 2EAE-DEAB, 2EAE-1DMA2P, 2MAE-2DMAE and 2EAE-2DMAE are selected. The results show that the order of diffusion rate in the blended amines system is 2EAE-TMPAD > 2EAE-DEAB > 2EAE-1DMA2P > 2MAE-2DMAE > 2EAE-2DMAE. The order of intermolecular strength of blended (PZ-2EAE) and pure amines (2EAE& DEA) is 30 %2EAE-10 %PZ˃30 %PZ-10 %2EAE and 2EAE˃DEA. The intermolecular interaction intensity in single and mixed tertiary amines system is MDEA-PZ > 2DMAE-PZ > PZ-2DMAE > 2DMAE. Abstract: Based on the faster absorption kinetics of primary or secondary amines and the lower regenerating potential of tertiary amines, mixed amine solvents are being examined as a viable choice for CO2 capture. The critical parameters in the CO2 absorption process are the solubility of the solvent and the reaction kinetics of amine with CO2 . Hence, the current work seeks to address these critical parameters by investigating the diffusivity and intermolecular interaction intensity of amines. In this regard, various secondary and tertiary amines (2EAE-TMPAD, 2EAE-DEAB, 2EAE-1DMA2P, 2MAE-2DMAE, 2EAE-2DMAE, and DMCA-MCA) are suggested as a mixed solvent. Molecular dynamic simulation is employed in the Material Studio program. The diffusivity and intermolecular interaction intensity results are interpreted by mean square displacement and radial distribution function analysis, respectively. The findings of current research demonstrate that 2EAE-TMPAD has the highest diffusion rate as compared to other blends. The order of diffusion rate in the blended amines system is 2EAE-TMPAD > 2EAE-DEAB > 2EAE-1DMA2P > 2MAE-2DMAE > 2EAE-2DMAE. The screening of the DMCA-MCA blended system shows that 10 %DMCA-20 %MCA has higher interaction strength than that of other concentrations. Furthermore, the diffusion coefficient of the DMCA-MCA blend is 0.61E-9 m 2 /s at 313 K, which agrees well with the experimental studies. The findings described in this paper are useful for evaluating the optimal hydrodynamics of fluid flow inside the absorption column and designing the column height, considering kinetics and mass transfer data.