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 NC and NH 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.

大气中的CO ₂排放是气候变化的最主要原因，也是对环境健康的主要风险。虽然有几种技术是非常有前途的，以减少CO ₂从中心发射点发射，所述CO ₂吸收通过胺仍然是最成熟的和可靠的技术。然而，通过选择合适的溶剂还有更多的潜力来改善吸收性能。因此，本研究旨在通过采用分子动力学模拟采用胺吸收过程来探索一种更好的CO ₂吸收溶剂组合。该研究旨在比较N C和N的分子间相互作用单个2EAE，DMAE（或2DMAE）与混合溶剂（即2EAE / PZ，2DMAE / PZ与二氧化碳和水）之间的氢键，然后捕获哌嗪对这些胺的影响。使用Material Studio应用程序进行了分子动力学模拟。对于溶剂体系，采用313 K温度，0.1 MPa压力下30 wt％的溶剂浓度。通过径向分布函数分析来解释结果。已发现，与单一DMAE和2EAE相比，仲胺和叔胺与哌嗪2EAE / PZ，DMAE / PZ的混合物反映出更高的与CO _2的分子间相互作用。该发现表明，当与CO ₂相互作用时，哌嗪在2EAE和2DMAE上起启动子的作用。