基于Guassion16的MDEA-PZ吸收CO₂性能分析

Performance Analysis of CO₂ Absorption by MDEA-PZ Based on Guassion16

摘要: 通过Gaussian16软件对甲基二乙醇胺(MDEA)、对二氮己环(PZ)、PZ + MDEA分子范德华表面静电势分布模拟计算，分析其在不同静电电位范围内的表面静电势和分子表面积分布，并结合MDEA-PZ二元混合胺体系的CO₂吸收实验结果进行分析。结果表明，PZ直接吸收CO₂生成两性离子的反应最容易发生，是CO₂捕集的主要反应路径；两性离子可以与溶液中的碱性物质发生去质子化反应，其中与MDEA反应的能垒相对最低；MDEA + PZ最佳复配比例为2:1，且实验结果与计算结果两者一致，证明量子化学计算应用于混合醇胺吸收剂吸收机理研究的可行性，为后续工作奠定基础。

Abstract: A Gaussian16 simulation was conducted to calculate the distribution of the electrostatic potential on the surface of the molecules of MDEA and PZ, as well as the distribution of the molecular surface area. This was done in order to analyze the behaviour of the molecules in different electric field environments. The results of this analysis were then combined with the experimental data from the CO₂ absorption of the MDEA-PZ binary system. The results indicated that PZ was capable of directly absorbing CO₂. The reaction between two-component ions is the most readily occurring, representing the primary pathway for CO₂ capture. Two-component ions are capable of undergoing deprotonation reactions with alkaline substances present in solution, with the potential energy barrier for the reaction with MDEA being relatively low. The optimal ratio for the combination of MDEA and PZ is 2:1, and the experimental results align with the calculated values. The feasibility of quantum chemical calculations applied to the study of the absorption mechanism of mixed alcohol amine absorbers was demonstrated, which laid a foundation for subsequent work.