MD simulation of CO2/SO2/H2S mixed-gas absorption by lactic acid-2-ethylhexylethylenediamine based deep eutectic solvent

ZHANG Yongxian; LIU Jiaxing; HUA Er

doi:10.12434/j.issn.2097-2547.20250239

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MD simulation of CO₂/SO₂/H₂S mixed-gas absorption by lactic acid-2-ethylhexylethylenediamine based deep eutectic solvent

更新时间：2026-04-23

- MD simulation of CO₂/SO₂/H₂S mixed-gas absorption by lactic acid-2-ethylhexylethylenediamine based deep eutectic solvent
- Vol. 51, Issue 4, Pages: 137-144(2026)
- 作者机构：
  
  1.北方民族大学化学与化学工程学院，宁夏银川 750021
  2.北方民族大学国家民委化工技术基础重点实验室，宁夏银川 750021
  3.北方民族大学宁夏太阳能化学转化技术重点实验室，宁夏银川 750021
- 作者简介：
- 基金信息：
- DOI：10.12434/j.issn.2097-2547.20250239
  CLC： TQ028
- Received：23 May 2025，
  
  Revised：2025-06-25，
  
  Published：25 April 2026
- 稿件说明：
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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.

ZHANG Yongxian,LIU Jiaxing,HUA Er.MD simulation of CO₂/SO₂/H₂S mixed-gas absorption by lactic acid-2-ethylhexylethylenediamine based deep eutectic solvent[J].Low-Carbon Chemistry and Chemical Engineering,2026,51(4):137-144.
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. DOI： 10.12434/j.issn.2097-2547.20250239.

ZHANG Yongxian,LIU Jiaxing,HUA Er.MD simulation of CO₂/SO₂/H₂S mixed-gas absorption by lactic acid-2-ethylhexylethylenediamine based deep eutectic solvent[J].Low-Carbon Chemistry and Chemical Engineering,2026,51(4):137-144. DOI： 10.12434/j.issn.2097-2547.20250239.

摘要

、SO

和H

S等酸性气体大量排放会对环境造成不利影响，因此开发高效且环保的气体吸收剂成为研究热点。以乳酸（LAC）为氢键供体，异辛基乙二胺（EtHexen）为氢键受体，采用混合加热法制备了一种低共熔溶剂（DES），并探究了LAC-EtHexen型DES对CO

/SO

S混合气体的吸收性能。首先，通过FT-IR和

H NMR等手段验证了制备过程是否成功；然后，采用GROMACS软件对DES吸收SO

/CO

S混合气体进行分子动力学（MD）模拟，并对气体吸收率、相互作用能和数密度分布等进行分析。结果表明，DES对气体的吸收率分别为95%（SO

）、63%（CO

）和50%（H

S）。MD模拟进一步揭示，DES与SO

之间存在较强的相互作用能（-2700.6 kJ/mol），显著高于CO

（-1051.53 kJ/mol）和H

S（-618.53 kJ/mol）。这使被吸收的SO

主要聚集于液相DES内部，而CO

和H

S则主要分布于气液相界面处。本文可为该类型DES吸收及分离气体的研究提供参考。

Abstract

With the large-scale emission of acidic gases such as CO

and H

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 SO

/CO

S mixed-gas was investigated. First

FT-IR and

H 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 SO

/CO

S 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% (SO

)

63% (CO

) and 50% (H

S). MD simulations further reveal that there exists a strong interaction energy between the DES and SO

(-2700.60 kJ/mol)

which is significantly stronger than that with CO

(-1051.53 kJ/mol) and H

S (-618.53 kJ/mol). This strong interaction causes absorbed SO

molecules to mainly aggregate within the liquid phase of the DES

whereas CO

and H

S 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

Keywords

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