1，2-丙二醇-己基乙二胺低共熔溶剂吸收酸性气体（CO2/SO2/H2S）性能及微观机理的分子模拟

刘佳星; 张茹; 花儿

doi:10.12434/j.issn.2097-2547.20260118

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1，2-丙二醇-己基乙二胺低共熔溶剂吸收酸性气体（CO₂/SO₂/H₂S）性能及微观机理的分子模拟

更新时间：2026-04-27

- 1，2-丙二醇-己基乙二胺低共熔溶剂吸收酸性气体（CO₂/SO₂/H₂S）性能及微观机理的分子模拟
- Molecular simulation of the performance and microscopic mechanism of 1,2-propylene glycol-hexylethylenediamine deep eutectic solvent for absorbing acidic gases (CO₂/SO₂/H₂S)
- 低碳化学与化工 2026: 1-11.
- 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：
  
  刘佳星（2001—），硕士研究生，研究方向为气体吸收剂，E-mail：3074397997@qq.com。
  花儿（1971—），博士，教授，研究方向为离子液体和低共熔溶剂，E-mail：huaer0101@hotmail.com。
- 基金信息：
  
  宁夏自然科学基金(2025AAC030048)
- DOI：10.12434/j.issn.2097-2547.20260118
  中图分类号： TQ031
- 收稿：2026-03-13，
  
  修回：2026-03-23，
  
  网络首发：2026-04-22，
- 稿件说明：
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刘佳星,张茹,花儿.1，2-丙二醇-己基乙二胺低共熔溶剂吸收酸性气体（CO₂/SO₂/H₂S）性能及微观机理的分子模拟[J].低碳化学与化工,

LIU Jiaxing,ZHANG Ru,HUA Er.Molecular simulation of the performance and microscopic mechanism of 1,2-propylene glycol-hexylethylenediamine deep eutectic solvent for absorbing acidic gases (CO₂/SO₂/H₂S)[J].Low-Carbon Chemistry and Chemical Engineering,
刘佳星,张茹,花儿.1，2-丙二醇-己基乙二胺低共熔溶剂吸收酸性气体（CO₂/SO₂/H₂S）性能及微观机理的分子模拟[J].低碳化学与化工, DOI：10.12434/j.issn.2097-2547.20260118.

LIU Jiaxing,ZHANG Ru,HUA Er.Molecular simulation of the performance and microscopic mechanism of 1,2-propylene glycol-hexylethylenediamine deep eutectic solvent for absorbing acidic gases (CO₂/SO₂/H₂S)[J].Low-Carbon Chemistry and Chemical Engineering, DOI：10.12434/j.issn.2097-2547.20260118.

摘要

为应对工业过程排放的酸性废气污染危机，制备了一种新型低共熔溶剂（DES），以1

2-丙二醇（PG）为氢键供体、己基乙二胺（Hexen）为氢键受体按1:1摩尔比构成。通过熔点证明了PG-Hexen成功合成，其室温黏度仅为27.85 mPa·s，表现出良好的流动性与吸收潜力。通过密度泛函理论（DFT）和分子动力学（MD）模拟，从分子层面分析了PG-Hexen的氢键作用、热力学行为及对三种酸性气体（CO

、SO

、H

S）的吸收能力与微观机制。结果表明，PG与Hexen之间主要形成O—H···N型氢键（

为30

kJ·mol

-1

），形成过程热力学自发（ΔG = -26.71 kJ·mol

-1

）。PG-Hexen对酸性气体的吸收能力（mol/mol）顺序为SO

（0.49）

（0.37）

S（0.33），能量分析显示，PG-Hexen与SO

的作用强度（-3471 kJ·mol

-1

）远高于CO

（-1187 kJ·mol

-1

）和H

S（-777 kJ·mol

-1

），且以范德华相互作用为主导。空间分布表明，SO

均匀分布于PG-Hexen液相内部，而CO

和H

S主要富集在气液界面。本研究从微观层面探究了PG-Hexen的结构特征与气体吸收能力，为设计多组分废气协同处理体系及绿色溶剂的应用提供理论依据。

Abstract

To address the pollution crisis caused by acidic exhaust gases emitted from industrial processes

a novel deep eutectic solvent (DES) was prepared using propylene glycol (PG) as the hydrogen bond donor and hexylethylenediamine (Hexen) as the hydrogen bond acceptor at a molar ratio of 1:1. The successful synthesis of the PG-Hexen was confirmed by its melting point

and its viscosity at room temperature was only 27.85 mPa·s

indicating good fluidity and absorption potential. The hydrogen bonding interactions

thermodynamic behavior and the absorption capacity and microscopic mechanism of three acidic gases (CO

S) by PG-Hexen were analyzed at the molecular level through density functional theory (DFT) and molecular dynamics (MD) simulations. The results indicated that the main hydrogen bond formed between PG and Hexen was of the O—H···N type (

= 30 kJ·mol

-1

)

and the formation process was thermodynamically spontaneous (Δ

= -26.71 kJ·mol

-1

). The absorption capacity (mol/mol) of PG-Hexen for acidic gases was in the order of SO

(0.49)

(0.37)

S (0.33). Energy analysis showed that the interaction strength between PG-Hexen and SO

(-3471 kJ·mol

-1

) was much higher than that with CO

(-1187 kJ·mol

-1

) and H

S (-777 kJ·mol

-1

)

and the van der Waals interaction was domina

nt. The spatial distribution indicated that SO

was uniformly distributed within the PG-Hexen liquid phase

while CO

and H

S were mainly enriched at the gas-liquid interface. This study explored the structural characteristics and gas absorption capacity of PG-Hexen at the microscopic level

providing a theoretical basis for the design of multi-component waste gas co-treatment systems and the application of green solvents.

关键词

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