Evaluation of CO2 absorption performance by molecular dynamic simulation for mixed secondary and tertiary amines
发布时间：2025-11-23
点击次数：
- 发布时间：
- 2025-11-23
- 影响因子：
- 5.2
- DOI码：
- 10.1016/j.ijggc.2020.103059
- 论文名称：
- Evaluation of CO2 absorption performance by molecular dynamic simulation for mixed secondary and tertiary amines
- 发表刊物：
- International Journal of Greenhouse Gas Control
- 关键字：
- CO2 absorption；Molecular dynamic simulation；RDF analysis；Secondary & tertiary amine
- 摘要：
- CO2 emission to the atmosphere is the most prominent cause of climate change and a major risk to environmental health. Although several techniques are very promising to reduce the CO2 emission from central emission points, the CO2 absorption by amines remains the most mature and reliable technology. Yet, there is more potential to improve absorption performance by choosing suitable solvents. Thus, the present research is intended to explore a better solvent combination for CO2 absorption by adopting the amine absorption process using molecular dynamic simulation. The study is designed to compare the intermolecular interactions of Nsingle bondC and Nsingle bondH bond between single 2EAE, DMAE (or 2DMAE), and blended solvent, i.e., 2EAE/PZ, 2DMAE/PZ with carbon dioxide and water and then to catch the effect of piperazine on these amines. The molecular dynamic simulations were performed by using the Material Studio application. The solvent concentration, 30 wt% under the condition of 313 K temperature at 0.1 MPa pressure, was taken for solvent systems. The results were interpreted by the Radial Distribution Function analysis. It was found that the blend of secondary and tertiary amines with piperazine 2EAE/PZ, DMAE/PZ reflect higher intermolecular interaction with CO2 as compared to single DMAE & 2EAE. This finding shows that piperazine acts as a promoter on 2EAE and 2DMAE when interacting with CO2.
- 卷号：
- 97
- 页面范围：
- 103059
- ISSN号：
- 1750-5836
- 是否译文：
- 否
- 发表时间：
- 2020-06-01
- 收录刊物：
- SCI、SCI