化工学报2025，Vol.76Issue(5)：2387-2396,10.DOI:10.11949/0438-1157.20241178
基于反应模板与分子动力学的胺基相变吸收剂分相预测方法
Phase separation prediction methodology for amine-based phase change absorbents based on reaction templates and molecular dynamics
摘要
Abstract
The development of carbon capture technology is crucial for mitigating global warming.Amine-based phase change absorbents are often used for chemical absorption of carbon dioxide due to their advantages such as low desorption energy consumption.However,the complexity of phase change absorbent formulations,unclear phase separation mechanisms,and high experimental costs limit the rapid development of novel high-performance phase change absorbents.To this end,this paper proposes a phase separation prediction methodology for amino-based phase change absorbents based on reaction templates and molecular dynamics.By constructing reaction templates,chemical absorption products are automatically generated.Molecular dynamic methods and indicators such as radial distribution functions are further employed to study the phase separation mechanisms of amino-based phase change absorbents and predict their phase separation behaviors.The proposed method is compiled into a fully automated software for predicting phase separation behaviors of phase change absorbents,complete with a visualization interface.This method has been applied to seven different phase change absorbent systems,with the predicted phase separation behaviors aligning with experimental results.It is also discovered that the hydrogen bonding interactions between organic solvents and water molecules are key factors influencing the phase separation behavior of phase change absorbents.The above studies assist in predicting the phase separation behavior of amino-based phase change absorbents from a computational perspective,which helps to reduce the cost of experimental testing and accelerate the development of novel high-performance phase change absorbents.关键词
二氧化碳捕集/有机胺/相变吸收剂/分子模拟/相平衡Key words
CO2 capture/amine/phase change absorbent/molecular simulation/phase equilibrium分类
化学化工引用本文复制引用
陈建兵,常昊,高明,邢兵,张磊,刘奇磊..基于反应模板与分子动力学的胺基相变吸收剂分相预测方法[J].化工学报,2025,76(5):2387-2396,10.基金项目
国家自然科学基金青年科学基金项目(22208042) （22208042）
大连市青年科技之星项目(2023RQ059) （2023RQ059）
中央高校基本科研业务费项目(DUT24RC(3)042) （DUT24RC(3）
