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Insight into Capture of Greenhouse Gas (CO2) based on Guanidinium Ionic Liquids (cited: 1)
He-xiu Liu1,2, Rui-lin Man1, Bai-shu Zheng2, Zhao-xu Wang2, Ping-gui Yi2
1.School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China;2.Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan 411201, China
Abstract:
Quantum mechanics and molecular dynamics are used to simulate guanidinium ionic liquids. Results show that the stronger interaction exists between guanidine cation and chlorine anion with interaction energy about 109.216 kcal/mol. There are two types of spatial distribution for the title system: middle and top. Middle mode is a more stable conformation according to energy and geometric distribution. It is also verified by radial distribution function. The continuous increase of carbon dioxide (CO2) does not affect the structure of ionic liquids, but CO2 molecules are always captured by the cavity of ionic liquids.
Key words:  Ionic liquids, Quantum chemical calculation, Molecular dynamics simulation, Interaction energy, Radial distribution
FundProject:
胍盐离子液体捕获CO2温室气体的机理 (cited: 1)
刘和秀1,2, 满瑞林*1, 郑柏树2, 汪朝旭2, 易平贵2
1.中南大学化学化工学院,长沙410083;2.湖南科技大学化学化工学院理论化学与分子模拟省部共建教育部重点实验室,湘潭411201
摘要:
通过量子力学与分子动力学对胍盐离子液体的模拟表明,胍阳离子与氯负离子之间存在较强的相互作用,其相互作用能约为-109.216 kcal/mol.从能量与几何分布可见,两种空间分布方式中最稳定构象为Middle作用模式.径向分布函数也验证了这一结论.CO2含量的不断增加并没有对离子液体的结构产生影响,而是被离子液体的空腔捕获.
关键词:  离子液体,量子化学计算,分子力学模拟,相互作用能,径向分布
DOI:10.1063/1674-0068/27/02/144-148
分类号: