Molecular simulation of the performance and microscopic mechanism of 1,2-propylene glycol-hexylethylenediamine deep eutectic solvent for absorbing acidic gases (CO2/SO2/H2S)

LIU Jiaxing; ZHANG Ru; HUA Er

doi:10.12434/j.issn.2097-2547.20260118

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Molecular simulation of the performance and microscopic mechanism of 1,2-propylene glycol-hexylethylenediamine deep eutectic solvent for absorbing acidic gases (CO₂/SO₂/H₂S)

更新时间：2026-04-27

- Molecular simulation of the performance and microscopic mechanism of 1,2-propylene glycol-hexylethylenediamine deep eutectic solvent for absorbing acidic gases (CO₂/SO₂/H₂S)
- Pages: 1-11(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.2097-2547.20260118
  CLC： TQ031
- Received：13 March 2026，
  
  Revised：2026-03-23，
  
  Online First：22 April 2026，
- 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.

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references

TSAI J H , HOW V , WANG W C , et al . Characteristics of airborne pollutants in the area of an agricultural-industrial complex near a petrochemical industry facility [J ] . Atmosphere , 2023 , 14 ( 5 ): 803 .

YAN Y X , WANG H , ZHANG X L , et al . Research on weather classification of atmospheric complex pollution: Progress and prospect [J ] . Atmospheric Environment , 2025 , 358 : 121346 .

LU J L , YAN T , PAM W G , et al . Absorption of CO 2 by amino acid-functionalized ionic liquids: Mechanisms, properties, and outlook [J ] . Journal of Energy Chemistry , 2025 , 104 : 594 - 608 .

张嘉伟 , 顾文波 , 张福龙 . 基于化学吸收法的二氧化碳捕集技术研究进展 [J ] . 低碳化学与化工 , 2023 , 48 ( 4 ): 96 - 106 .

ZHANG J W , GU W B , ZHANG F L . Research progress of carbon dioxide capture technology based on chemical absorption method [J ] . Low-Carbon Chemistry and Chemical Engineering , 2023 , 48 ( 4 ): 96 - 106 .

CHEN J Y , LEE J . Supramolecular deep eutectic solvents applied in analytical studies: A review [J ] . Journal of Chromatography A , 2025 , 1753 : 466007 .

HUANG H L , CHENG W T , LIU F Z , et al . Molecular simulation-assisted extraction of biomolecules using organic solvents, ionic liquids, and deep eutectic solvents: A review [J ] . Journal of Molecular Liquids , 2025 , 424 : 127089 .

YU D K , JIANG D P , XUE Z M , et al . Deep eutectic solvents as green solvents for materials preparation [J ] . Green Chemistry , 2024 , 26 ( 13 ): 7478 - 7507 .

ABBOTT A P , GLEN C , DAVID L , et al . Novel solvent properties of choline chloride/urea mixtures [J ] . Chemical Communications , 2003 , ( 1 ): 70 - 71 .

程业品 , 胡达清 , 徐奕莎 , 等 . 离子液体基低共熔溶剂在转化CO 2 中的应用 [J ] . 化工学报 , 2023 , 74 ( 9 ): 3640 - 3653 .

CHENG Y P , HU D Q , XU Y S , et al . Application of ionic liquid-based deep eutectic solvents for CO 2 conversion [J ] . CIESC Journal , 2023 , 74 ( 9 ): 3640 - 3653 .

SACHIND P P , SHAIBUNA M , GARDAS R L . Ionic liquids and deep eutectic solvents: A brief prologue and their applications in sustainable extraction and separation processes [J ] . Journal of the Indian Chemical Society , 2025 , 102 ( 4 ): 101638 .

SARA R . Ionic liquids for fluoride-ion shuttling [J ] . Nature Synthesis , 2025 , 4 : 525 .

LI S M , ZHANG J L , LIU J , et al . Fluid thermo database for molecular liquids and ionic liquids and cluster analysis on the liquid thermal conductivity [J ] . Journal of Chemical & Engineering Data , 2024 , 69 ( 12 ): 4280 - 4287 .

MAGDALENA Z , SANDRA P , FRAY M E . Polyesters and deep eutectic solvents: From synthesis through modification to depolymerization [J ] . Progress in Polymer Science , 2025 , 161 : 101930 .

LI X Y , HOU M Q , HAN B X , et al . Solubility of CO 2 in a choline chloride + urea eutectic mixture [J ] . Journal of Chemical & Engineering Data , 2008 , 53 ( 2 ): 548 - 550 .

王茜茜 , 孙德赟 , 高艳安 , 等 . 低黏度多孔低共熔溶剂ZIF-8-PDES的CO 2 捕集性能 [J ] . 低碳化学与化工 , 2025 , 50 ( 12 ): 96 - 106 .

WANG Q Q , SUN D B , GAO Y A , et al . CO 2 capture performance of low-viscosity porous deep eutectic solvent ZIF-8-PDES [J ] . Low-Carbon Chemistry and Chemical Engineering , 2025 , 50 ( 12 ): 96 - 106 .

SHI Q B , ZUO Z D , JI X Y , et al . Thermodynamic study on CO 2 separation by diamine functionalized aqueous deep eutectic solvents [J ] . Separation and Purification Technology , 2025 , 367 : 132877 .

刘佳星 , 花儿 . 基于DFT理论和MD模拟分析丙三醇-烷基乙二胺型低共熔溶剂吸收CO 2 气体 [J ] . 低碳化学与化工 , 2025 , 50 ( 6 ): 121 - 132 .

LIU J X , HUA E . Analysis of CO 2 gas absorption by glycerol-alkylethylenediamine type deep eutectic solven ts based on DFT theory and MD simulation [J ] . Low-Carbon Chemistry and Chemical Engineering , 2025 , 50 ( 6 ): 121 - 132 .

WANG S X , XU C Y , LEI Z , et al . Recycling of zinc oxide dust using ChCl-urea deep eutectic solvent with nitrilotriacetic acid as complexing agents [J ] . Minerals Engineering , 2022 , 175 : 107295 .

WANG C Q , ZHOU Z X , ZHANG X X , et al . Metal extraction using deep eutectic solvents for metal recovery and environmental remediation-A review [J ] . Separation and Purification Technology , 2025 , 364 : 132533 .

XUE K , LIU H , KOU P , et al . Highly selective deep eutectic solvents for the recovery of lithium from high sodium concentration aqueous solutions [J ] . AIChE Journal , 2025 , 71 ( 4 ): e18679 .

LIU X Z , LI F G . Microwave-assisted extraction of bioactive components from Angelica dahurica using the tailor-made natural deep eutectic solvents [J ] . Biomedical Chromatography , 2023 , 37 ( 8 ): e5639 .

WANG W , PAN Y N , ZHAO J J , et al . Development and optimization of green extraction of polyphenols in michelia alba using natural deep eutectic solvents (NADES) and evaluation of bioactivity [J ] . Sustainable Chemistry and Pharmacy , 2024 , 37 : 101425 .

李雅欣 , 罗敏 , 刘远福 , 等 . 低共熔溶剂提取川明参多糖工艺优化与结构表征 [J ] . 轻工学报 , 2026 , 40 ( 1 ): 47 - 58 .

LI Y X , LUO M , LIU Y F , et al . Process optimization and structural characterization of Chuanminshen violaceum

polysaccharides extracted by deep eutectic solvents [J ] . Journal of Light Industry , 2026 , 40 ( 1 ): 47 - 58 .

LI Z , JIN Y T , DENG J M , et al . Green extraction for hyperoside from Cuscutae semen by natural deep eutectic solvent , Microchemical Journal , 2025 , 209 : 112653 .

FATEMEH M , AHMAD S , LEILA N . Lipid extraction from dunaliella salina using ionic liquids and deep eutectic solvents [J ] . Journal of Applied Phycology , 2025 , 37 : 899 - 912 .

ATILHAN M , GARCIA G , APARICIO S . Interfacial properties of deep eutectic solvents regarding to CO 2 capture [J ] . The Journal of Physical Chemistry C , 2015 , 119 ( 37 ): 21413 - 21425 .

LIU F J , CHEN W , MI J X , et al . Thermodynamic and molecular insights into the absorption of H 2 S, CO 2 , and CH 4 in choline chloride plus urea mixtures [J ] . AIChE Journal , 2019 , 65 ( 5 ): e16574 .

HUA E , WANG H . Properties of protic ionic liquids composed of N-alkyl (=hexyl, octyl and 2-ethylhexyl) ethylhexylethylenediamine cations with trifluoromethanesulfonate and trifluoroacetate anion [J ] . Journal of Molecular Liquids , 2016 , 220 : 649 - 656 .

RAGHAVACHARI K . Perspective on density functional thermochemistry. III, the role of exact exchange [J ] . Journal of Chemical Physics , 1993 , 98 ( 7 ): 5648 - 5652 .

ZHAO Y , TRUHLAR D G . The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals [J ] . Theoretical Chemistry Accounts , 2008 , 120 : 215 - 241 .

MARTINEZ L , ANDRADE R , BIRGIN E G , et al . PACKMOL: A package for building initial configurations for molecular dynamics simulations [J ] . Journal of Computational Chemistry , 2009 , 30 ( 13 ): 2157 - 2164 .

LU T , CHEN F W . Multiwfn: A multifunctional wavefunction analyzer [J ] . Journal of Computational Chemistry , 2012 , 33 ( 5 ): 580 - 592 .

HOSSEIN H , MUHAMMAD I S , RATTANAPORN A , et al . Exploring competitive CO 2 and H 2 S absorption into polyethylene glycol PEG200 by molecular dynamics simulation [J ] . Journal of Molecular Liquids , 2024 , 410 : 125568 .

UMAR M Y , HOSSEIN H , JUN X , et al . Phosphonium-based ionic liquids for separating H 2 S and CO 2 from natural gas: insights from molecular dynamics simulation [J ] . Results in Engineering , 2024 , 24 : 103484 .

KARIBAYEV M , SHAH D . Comprehensive computational analysis exploring the formation of caprolactam-based deep eutectic solvents and their applications in natural gas desulfurization [J ] . Energy & Fuels , 2020 , 34 ( 8 ): 9894 - 9902 .

HOPKINS T A , NELSON B P , VAID V , et al . Chiral solvent discovery: exploring chiral eutectic mixtures and deep eutectic solvents [J ] . Industrial & Engineering Chemistry Research , 2023 , 62 ( 3 ): 1606 - 1613 .

LU T . Molclus program , Version 1.12 , http://www.keinsci.com/research/molclus.html http://www.keinsci.com/research/molclus.html .

STEWART J J . MOPAC: a semiempirical molecular orbital program [J ] . Journal of Computer-Aided Molecular Design , 1990 , 4 : 1 - 105 .

ANBU V , STEPHEN D , NIDHIN P V , et al . Explosives properties of high energetic trinitrophenyl nitramide molecules: A DFT and AIM analysis [J ] . Arabian Journal of Chemistry , 2016 , 12 ( 5 ): 621 - 632 .

HUMPHREY W , DALKE A , SCHULTEN K . VMD: visual molecular dynamics [J ] . Journal of Molecular Graphics , 1996 , 14 ( 1 ): 33 - 38 .

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