Evaluation of CO2absorption and stripping process for primary and secondaryamines
发布时间：2023-02-22
点击次数：
- 发布时间：
- 2023-02-22
- 影响因子：
- 2.0
- DOI码：
- 10.1080/08927022.2023.2178233
- 论文名称：
- Evaluation of CO2absorption and stripping process for primary and secondaryamines
- 发表刊物：
- MOLECULAR SIMULATION
- 摘要：
- An effective approach for lowering CO 2 emissions from industrial processes is the absorption method of CO 2 capture. Because of the high energy required to break the bond of the carbamate ions during the stripping process, the intramolecular interaction (repulsive interaction) of N carbamate -C carbamate was discovered to be the main interaction. Therefore, the purpose of this study is to examine the amine-CO 2 bond strength for various carbamate molecules during the regeneration process using molecular dynamic modelling, as well as to explore the diffusion coefficient of various amines. The results of interaction intensity show that in comparison to other studied amines for inter – and intra-molecular interactions N, N, N′, N′-tetramethylpropane-1,3-diamine (TMPAD), N-dimethylcyclohexanamine (DMCA) and 4-diethylamino-2-butanol (DEAB) were easy to break. It shows that the TMPAD has the highest repulsive interaction; consequently, it needs the lowest energy to break the carbamate ion in the stripping process as compared to MEA. The order of regeneration energy required to break the bond for N carbamate -C carbamate in various selected amines from higher to lower is MEA > 2MAE > PZ > 2DMAE > 2EAE > AMP > 1DMA2P > MCA > DMCA > DEAB > TMPAD. The diffusion coefficient data for various blends reveal that the 2MAE-DEAB blend has the highest rate of diffusion when compared to other blends (2MAE-1DMA2P and 2MAE-TMPAD).
- 备注：
- 研究方向：二氧化碳吸收；胺类溶剂；分子动力学模拟
开发了一个分子动力学模拟模型，以估计各种胺中氨基甲酸酯分子的分子间和分子内相互作用强度，以及二氧化碳在不同混合物中的扩散系数。在从富溶剂中提取二氧化碳的再生技术中，N-氨基甲酸酯-C-氨基甲酸酯的分子内相互作用（排斥相互作用）是主要相互作用。TMPAD具有最高的排斥相互作用，这意味着在再生过程中打破氨基甲酸酯离子所需的能量最低，而MEA的排斥相互作用最高。降低温度对解吸过程很重要，313K时的分子内相互作用对溶剂再生显示出良好的效果。扩散系数结果表明，2MAE-DEAB混合物的扩散速率高于其他混合物。由于这些溶剂混合物的扩散率以前尚未确定，这些发现可能对未来的研究有用。建议对2MAE/DEAB的吸收热和动力学特性进行进一步研究，以确保其在碳捕获和工业操作中的可行性和有效性。
- 卷号：
- 49
- 期号：
- 6
- 页面范围：
- 565-575
- ISSN号：
- 0000
- 是否译文：
- 否
- 发表时间：
- 2023-02-22
- 收录刊物：
- SCI、SCI