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<sub>2</sub>气体

刘佳星; 花儿

doi:10.12434/j.issn.2097-2547.20240443

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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

二氧化碳捕集与利用 | 更新时间：2025-06-23

- 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
- Analysis of CO₂ gas absorption by glycerol-alkylethylenediamine type deep eutectic solvents based on DFT theory and MD simulation
- 低碳化学与化工 2025, 50(6): 121-132.
- 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，研究方向为低共熔溶剂吸收气体，E-mail：3074397997@qq.com。
  花儿（1971—），博士，副教授，研究方向为离子液体和低共熔溶剂，E-mail：huaer0101@hotmail.com。
- 基金信息：
  
  北方民族大学科技类重点项目(2023ZRLG23)
- DOI：10.12434/j.issn.2097-2547.20240443
  中图分类号： TQ031
- 收稿日期：2024-10-31，
  
  修回日期：2024-12-17，
  
  纸质出版日期：2025-06-25
- 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

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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

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

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

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