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

张永先; 刘佳星; 花儿

doi:10.12434/j.issn.2097-2547.20250239

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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

更新时间：2026-01-20

- 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
- 低碳化学与化工 2026: 1-9.
- 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：
  
  张永先（2000—），硕士研究生，研究方向为低共熔溶剂用于吸收气体理论计算，E-mail：2590880034@qq.com。
  花儿（1971—），博士，教授，研究方向为离子液体及低共熔溶剂，E-mail：huaer0101@hotmail.com。
- 基金信息：
  
  北方民族大学科技类重点项目(2023ZRLG23)
- DOI：10.12434/j.issn.2097-2547.20250239
  中图分类号： TQ028
- 收稿：2025-05-23，
  
  修回：2025-06-25，
  
  网络出版：2026-01-20，
- 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,

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,
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, 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, 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 mixed SO

/CO

S gases 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 mixed SO

/CO

S gases 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 higher 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 referenc

e for studying the gas absorption and separation behavior of this type of DES.

关键词

Keywords

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