低碳化学与化工2026，Vol.51Issue(4)：137-144,8.DOI:10.12434/j.issn.2097-2547.20250239
乳酸-异辛基乙二胺型低共熔溶剂吸收CO2/SO2/H2S混合气体的MD模拟
MD simulation of CO2/SO2/H2S mixed-gas absorption by lactic acid-2-ethylhexylethylenediamine based deep eutectic solvent
摘要
Abstract
With the large-scale emission of acidic gases such as CO2,SO2 and H2S,significant negative impacts on the environment have been caused,thereby making the development of efficient and environmentally friendly gas absorbents a research hotspot.Lactic acid(LAC)was used as a hydrogen-bond donor and 2-ethylhexylethylenediamine(EtHexen)as a hydrogen-bond acceptor to prepare a deep eutectic solvent(DES)via a mixed-heating method,and the absorption performance of the LAC-EtHexen DES for SO2/CO2/H2S mixed-gas was investigated.First,FT-IR and 1H NMR analyses were employed to verify whether the DES was successfully prepared.Then,molecular dynamics(MD)simulations using GROMACS were performed to study the absorption of SO2/CO2/H2S mixed-gas by the DES,followed by analyses of gas absorption rates,interaction energies and number-density distributions.The results show that the absorption rates of the DES for the gases are 95%(SO2),63%(CO2)and 50%(H2S).MD simulations further reveal that there exists a strong interaction energy between the DES and SO2(-2700.60 kJ/mol),which is significantly stronger than that with CO2(-1051.53 kJ/mol)and H2S(-618.53 kJ/mol).This strong interaction causes absorbed SO2 molecules to mainly aggregate within the liquid phase of the DES,whereas CO2 and H2S are mainly distributed at the gas-liquid interface.This work provides a reference for studying the gas absorption and separation behavior of this type of DES.关键词
低共熔溶剂/气体吸收/分子动力学Key words
deep eutectic solvent/gas absorption/molecular dynamics分类
化学化工引用本文复制引用
张永先,刘佳星,花儿..乳酸-异辛基乙二胺型低共熔溶剂吸收CO2/SO2/H2S混合气体的MD模拟[J].低碳化学与化工,2026,51(4):137-144,8.基金项目
北方民族大学科技创新类重点项目(2023ZRLG23). （2023ZRLG23）
