Analysis of CO<sub>2</sub> gas absorption by glycerol-alkylethylenediamine type deep eutectic solvents based on DFT theory and MD simulation

LIU Jiaxing; HUA Er

doi:10.12434/j.issn.2097-2547.20240443

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Analysis of CO₂ gas absorption by glycerol-alkylethylenediamine type deep eutectic solvents based on DFT theory and MD simulation

更新时间：2025-06-23

- Analysis of CO₂ gas absorption by glycerol-alkylethylenediamine type deep eutectic solvents based on DFT theory and MD simulation
- Vol. 50, Issue 6, Pages: 121-132(2025)
- 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.2097-2547.20240443
  CLC： TQ031
- Received：31 October 2024，
  
  Revised：17 December 2024，
  
  Published：25 June 2025
- 稿件说明：
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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CO₂气体[J].低碳化学与化工,2025,50(06):121-132.

LIU Jiaxing,HUA Er.Analysis of CO₂ gas absorption by glycerol-alkylethylenediamine type deep eutectic solvents based on DFT theory and MD simulation[J].Low-Carbon Chemistry and Chemical Engineering,2025,50(06):121-132.
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CO₂气体[J].低碳化学与化工,2025,50(06):121-132. DOI： 10.12434/j.issn.2097-2547.20240443.

LIU Jiaxing,HUA Er.Analysis of CO₂ gas absorption by glycerol-alkylethylenediamine type deep eutectic solvents based on DFT theory and MD simulation[J].Low-Carbon Chemistry and Chemical Engineering,2025,50(06):121-132. DOI： 10.12434/j.issn.2097-2547.20240443.

摘要

化石能源的大量使用导致大气中CO

含量不断升高，高效、环保的CO

捕集技术成为研究热点。为了探讨低共熔溶剂的结构特征对其CO

吸收性能的影响，以丙三醇（Glycerol）为氢键供体，辛基乙二胺（Octen）或2-乙基己基乙二胺（EtHexen）为氢键受体，制备了直链型低共熔溶剂Glycerol-Octen和支链型低共熔溶剂Glycerol-EtHexen。对Glycerol-Octen和Glycerol-EtHexen的官能团、氢键、熔点和黏度等进行了表征，并对其CO

吸收性能进行了密度泛函理论计算和分子动力学模拟分析。结果表明，Glycerol-Octen和Glycerol-EtHexen的氢键供体和氢键受体之间存在较强的O—H···N型氢键作用，Glycerol-Octen和Glycerol-EtHexen分别与3个和4个CO

结合时CO

吸收性能最优，对应的氢键能分别为39 kJ/mol和47 kJ/mol。Glycerol-Octen和Glycerol-EtHexen在室温下的黏度较低，分别为409.0 mPa·s和231.4 mPa·s。相同条件下，Glycerol-EtHexen的CO

吸收性能优于Glycerol-Octen，其CO

吸收率分别为70.5%和63.5%。在25 ℃、0.1 MPa下，被吸收的CO

主要分布在Glycerol-Octen和Glycerol-EtHexen的气液相界面处。该研究可为开发高效、环保的CO

吸收剂提供新

思路。

Abstract

The extensive use of fossil energy leads to the increasing CO

content in the atmosphere

and the efficient and environmentally friendly CO

capture technology has become a research hotspot. To explore the effect of structural characteristics of deep eutectic solvents on their CO

absorption properties

glycerol was used as hydrogen bond donor

octylethylenediamine (Octen) or 2-ethylhexylethylenediamine (EtHexen) as hydrogen bond acceptor to prepare straight chain type deep eutectic solvent Glycerol-Octen and branched chain type deep eutectic solvent Glycerol-EtHexen. The functional groups

hydrogen bonds

melting points and viscosities of Glycerol-Octen and Glycerol-EtHexen were characterized

and their CO

absorption properties were analyzed by density functional theory calculation and molecular dynamics simulation. The results show that there are strong O—H···N type hydrogen bond effects between hydrogen bond donors and hydrogen bond acceptors of Glycerol-Octen and Glycerol-EtHexen. Glycerol-Octen and Glycerol-EtHexen have the best CO

absorption when combined with three and four CO

respectively

with corresponding hydrogen bond energies of 39 kJ/mol and 47 kJ/mol

respectively. The viscosities of Glycerol-Octen and Glycerol-EtHexen are relative low at room temperature

with values of 409.0 mPa·s and 231.4 mPa·s

respectively. Under the same conditions

Glycerol-EtHexen exhibits better CO

absorption property than Glycerol-Octen

with CO

absorption rates of 70.5% and 63.5%

respectively. At 25 ℃ and 0.1 MPa

absorbed CO

mainly distributes at the gas-liquid interface of Glycerol-Octen and Glycerol-EtHexen. This study can provide a new idea for the development of efficient and environmentally friendly CO

absorbers.

关键词

Keywords

references

CHEN P C , LAI Y L . Optimization in the stripping process of CO 2 gas using mixed amines [J ] . Energies , 2019 , 12 ( 11 ): 2202 - 2207 .

黄晟 , 王静宇 , 郭沛 , 等 . 碳中和目标下能源结构优化的近期策略与远期展望 [J ] . 化工进展 , 2022 , 41 ( 11 ): 5695 - 5708 .

HUANG S , WANG J Y , GUO P , et al . Short-term strategy and long-term prospect of energy structure optimization under carbon neutrality goal [J ] . Chemical Industry and Engineering Progress , 2022 , 41 ( 11 ): 5695 - 5708 .

陈思铭 , 张永春 , 郭超 , 等 . 醇胺溶液吸收CO 2 的动力学研究进展 [J ] . 化工进展 , 2014 , 33 ( S1 ): 1 - 13 .

CHEN S M , ZHANG Y C , GUO C , et al . Research progress on kinetics of CO 2 absorption by alcoholamine solution [J ] . Chemical Industry and Engineering Progress , 2014 , 33 ( S1 ): 1 - 13 .

崔国凯 , 吕书贞 , 王键吉 . 功能化离子液体在二氧化碳吸收分离中的应用 [J ] . 化工学报 , 2020 , 71 ( 1 ): 16 - 25 .

CUI G K , LV S Z , WANG J J . Application of functionalized ionic liquid in the absorption and separation of carbon dioxide [J ] . CIESC Journal , 2020 , 71 ( 1 ): 16 - 25 .

HUANG Q W , LUO Q M , WANG Y F , et al . Hybrid ionic liquid capsules for rapid CO 2 capture [J ] . Industrial & Engineering Chemistry Research , 2019 , 58 ( 24 ): 10503 - 10509 .

ZHANG Z B , WANG H , NIE Y , et al . Natural deep eutectic solvents enhanced electro-enzymatic conversion of CO 2 to methanol [J ] . Frontiers in Chemistry , 2022 , 10 : 894106 .

ZENG S J , ZHANG X P , BAI L , et al . Ionic-liquid based CO 2 capture systems: Structure, interaction and process [J ] . Chemical Reviews , 2017 , 117 ( 14 ): 9625 - 9673 .

PAIVA A , CRAVEIRO R , RUI L , et al . Natural deep eutectic solvents-solvents for the 21st century [J ] . ACS Sustainable Chemistry & Engineering , 2014 , 2 ( 5 ): 1063 - 1071 .

崔颖娜 , 张殊佳 , 王爱玲 , 等 . 低共熔溶剂用于CO 2 捕集的研究进展 [J ] . 天然气化工—C1化学与化工 , 2022 , 47 ( 1 ): 34 - 43 .

CUI Y N , ZHANG S J , WANG A L , et al . Research progress of deep eutectic solvents for CO 2 capture [J ] . Natural Gas Chemical Industry , 2022 , 47 ( 1 ): 34 - 43 .

LIU Y , FRIESEN J B , MCALPINE J B , et al . Natural deep eutectic solvents: Properties, applications, and perspectives [J ] . Journal of Natural Products , 2018 , 81 ( 3 ): 679 - 690 .

HANSEN B B , SPITTLE S , CHEN B , et al . Deep eutectic solvents: A review of fundamentals and applications [J ] . Chemical Reviews , 2021 , 121 ( 3 ): 1232 - 1285 .

LIN T , VANESSA B , Wd S , et al . Deep eutectic solvents for the production and application of new materials [J ] . Applied Materials Today , 2018 , 10 : 30 - 50 .

GAO W L , LI S Y , WANG R J , et al . Industrial carbon dioxide capture and utilization:State of the art and future challenges [J ] . Chemical Society Reviews , 2020 , 49 ( 23 ): 8584 - 8686 .

孙琼 , 杨富鑫 , 谭厚章 , 等 . 低共熔溶剂捕集烟气CO 2 模拟研究 [J ] . 化工学报 , 2024 , 75 ( 10 ): 3705 - 3717 .

SUN Q , YANG F X , TAN H Z , et al . Simulation study of CO 2 capture from flue gas by deep eutectic solvent [J ] . CIESC Journal , 2024 , 75 ( 10 ): 3705 - 3717 .

LI R A , ZHANG K L , CHEN G X , et al . Stiff, self-healable, transparent polymers with synergetic hydrogen bonding interactions [J ] . Chemistry of Materials , 2021 , 33 ( 13 ): 5189 - 5196 .

DUO J X , ZHAO Y Q , YIN F K , et al . Mechanistic study of selective absorption of NO in flue gas using EG-TBAB deep eutectic solvents [J ] . Environmental Science & Technology , 2019 , 53 ( 2 ): 1031 - 1038 .

ZHAO Y Q , DOU J Q , WEI A R , et al . Highly efficient and reversible low-concentration SO 2 absorption in flue gas using novel phosphonium-based deep eutectic solvents with different substituents [J ] . Journal of Molecular Liquids , 2021 , 340 : 117228 .

JIANG W J , ZHONG F Y , ZHOU L S , et al . Chemical dual-site capture of NH 3 by unprecedentedly low-viscosity deep eutectic solvents [J ] . Chemical Communications , 2020 , 56 ( 16 ): 2399 - 2402 .

崔颖娜 , 包明 , 李长平 . 低共融溶剂在燃油脱除有机硫化物中的应用 [J ] . 化工进展 , 2019 , 38 ( 3 ): 1297 - 1307 .

CUI Y N , BAO M , LI C P . Application of deep eutectic solvent in removing organic sulfide from fuel oil [J ] . Chemical Industry and Engineering Progress , 2019 , 38 ( 3 ): 1297 - 1307 .

唐晓东 , 张晓普 , 李晶晶 , 等 . 低共熔溶剂在车用燃料脱硫中的研究进展 [J ] . 化工进展 , 2018 , 37 ( 11 ): 4197 - 4204 .

TANG X D , ZHANG X P , LI J J , et al . Research progress of low eutectic solvent in desulfurization of vehicle fuel [J ] . Chemical Industry and Engineering Progress , 2018 , 37 ( 11 ): 4197 - 4204 .

于秋菊 , 耿凤英 . 超声辅助低共熔溶剂提取桑黄多糖及其抗氧化活性 [J ] . 食品研究与开发 , 2023 , 44 ( 5 ): 81 - 88 .

YU Q J , GENG F Y . Extraction of polysaccharide from mulberry yellow with ultrasonic-assisted eutectic solvent and its antioxidant activity [J ] . Food Research and Development , 2023 , 44 ( 5 ): 81 - 88 .

刘玉坤 . 天然低共熔溶剂超声辅助高效提取海茸多酚与多糖的研究 [J ] . 精细化工 , 2023 , 5 ( 4 ): 74 - 76 .

LIU Y K . Ultrasonic assisted extraction of polyphenols and polysaccharides from Pilose Antler with natural eutectic solvent [J ] . Fine Chemicals , 2023 , 5 ( 4 ): 74 - 76 .

陈梦星 , 王涛 , 赵金 , 等 . 天然低共熔溶剂高效提取金耳多糖的研究 [J ] . 中国食品添加剂 , 2024 , 9 : 52 - 57 .

CHEN M X , WANG T , ZHAO J , et al . Optimization of extraction of Tremella aurantialba polysaccharides using natural deep eutectic solvents [J ] . China Food Additives , 2024 , 9 : 52 - 57 .

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 .

PARR R G . Density functional theory of atoms and molecules [C ] //FUKUI K, PULLMAN B. Horizons of quantum chemistry: Proceedings of the Third International Congress of Quantum Chemistry . Kyoto : Springer Netherlands , 1980 : 5 - 15 .

ZHAO Y , TRUHLAR D . 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 ( 1 ): 215 - 241 .

FRISCH M J , TRUCKS G W , SCHIEGEL H B , et al . Gaussian09 [M ] . Wallingford CT : Gaussian Inc , 2013 .

KLAMT A , SCHUMRAN G . COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient [J ] . Journal of the Chemical Society , Perkin Transactions 2 , 1993 ( 5 ): 799 - 805 .

ANBU V , VIJAYAKSHMI K A , KARUNATHAN R , et al . Explosives properties of high energetic trinitrophenyl nitramide molecules: A DFT and AIM analysis [J ] . Arabian Journal of Chemistry , 2019 , 12 ( 5 ): 621 - 632 .

PALUSIAK M . Testing of exchange-correlation functionals of DFT for a reliable description of the electron density distribution in organic molecules [J ] . International Journal of Molecular Sciences , 2022 , 23 ( 23 ): 14719 .

米泽豪 , 花儿 . 多元胺-TFSA型质子化离子液体吸收CO 2 的理论分析 [J ] . 化工进展 , 2023 , 42 ( 11 ): 6015 - 6030 .

MI Z H , HUA E . Theoretical analysis of CO 2 absorption by polyamine-TFSA protonated ionic liquids [J ] . Chemical Industry and Engineering Progress , 2023 , 42 ( 11 ): 6015 - 6030 .

LU T , CENG Q X . Interaction region indicator (IRI): A simple real space function clearly revealing both chemical bonds and weak interactions [J ] . Chemistry Europe , 2021 , 1 ( 5 ): 231 - 239 .

LU T . Sobtop, version 1.0 (dev 3 . 2 )[EB/OL ] . ( 2024-02-17 ) [ 2024-06-15 ] . http://sobereva.com/soft/Sobtop http://sobereva.com/soft/Sobtop .

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

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Analysis of CO2 gas absorption by glycerol-alkylethylenediamine type deep eutectic solvents based on DFT theory and MD simulation

DOI：10.12434/j.issn.2097-2547.20240443

摘要

Abstract

关键词

Keywords

references

Analysis of CO₂ gas absorption by glycerol-alkylethylenediamine type deep eutectic solvents based on DFT theory and MD simulation