Estimation of diffusivity and intermolecular interaction strength of secondary and tertiary amine for CO2 absorption process by molecular dynamic simulation
发布时间：2025-11-22
点击次数：
- 发布时间：
- 2025-11-22
- 影响因子：
- 2.346
- DOI码：
- 10.1080/08927022.2022.2027406
- 论文名称：
- Estimation of diffusivity and intermolecular interaction strength of secondary and tertiary amine for CO2 absorption process by molecular dynamic simulation
- 发表刊物：
- Molecular Simulation
- 摘要：
- CO2 capture by absorption method is a promising way to realise CO2 reduction in the industrial process. To reduce the cost of the CO2 absorption and desorption process, people are looking for efficient solvents. Mixed solvents are an attractive way to solve the problem. Thus evaluating the mass transfer features of molecules is critical for mixed solvents in the CO2 absorption process, which requires knowledge of the diffusion coefficient. 2-ethylamino ethanol (2EAE) and 2-dimethylamino ethanol (2DMAE) are selected for current study. The key objective of the current study is to investigate the diffusivity of 2EAE and 2DMAE and to explore the effect of the solvent concentration on the intermolecular interactions of selected amines. A molecular dynamic simulation analysis is carried out to assess the diffusivity and intermolecular interaction strength. Three different process temperatures were selected, i.e. 298, 313, and 318 K. The results show that as temperature rises, the rate of the diffusion coefficient increases. The CO2 diffusivity on MEA is higher compared to 2DMAE but lower than that of 2EAE. The intermolecular interaction strength increases by increasing the solvent concentration. The highest intermolecular interactions in CO2 are shown by 30%wt of 2EAE and 40%wt of 2DMAE.
- 备注：
- 研究方向：碳捕集；胺类溶剂；分子动力学模拟
引言
全球能源需求导致化石燃料消耗增加和温室气体排放增多。碳捕获与封存（CCS）是一种应对高二氧化碳排放率的有前景的方法。通过使用链烷醇胺进行化学吸收来实现燃烧后二氧化碳捕获是一项先进技术。然而，基于胺的吸收系统商业化存在障碍。当前的研究旨在通过研究2 - 乙氨基乙醇（2EAE）和2 - 二甲基氨基乙醇（2DMAE）对二氧化碳捕获的扩散率和分子间相互作用来开发一种高效的溶剂体系。
材料与方法
该模拟使用Biovia的材料工作室程序进行。选择了COMPASS力场和1飞秒的步长。该技术涉及两个案例研究：测量MEA、2EAE和2DMAE的扩散系数，以及评估溶剂浓度对2EAE和2DMAE分子间相互作用的影响。分子动力学|lang=zh-CN|style=Feynman)（MD）模拟包括三个阶段：弛豫、平衡和采样阶段。进行几何优化和其他程序以创建和优化模拟模型。均方位移分析用于模拟扩散系数，径向分布函数|lang=zh-CN|style=Feynman)分析用于分子间相互作用分析。
结果与讨论
分子动力学模拟用于研究胺与二氧化碳的扩散系数和分
- 卷号：
- 48
- 期号：
- 6
- 页面范围：
- 484-494
- ISSN号：
- 0892-7022
- 是否译文：
- 否
- 发表时间：
- 2022-01-24
- 收录刊物：
- SCI、SCI