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Insight into Capture of Greenhouse Gas (CO2) based on Guanidinium Ionic Liquids (cited: 1)
He-xiu Liu,Rui-lin Man,Bai-shu Zheng,Zhao-xu Wang,Ping-gui Yi
Author NameAffiliationE-mail
He-xiu Liu School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, ChinaKey Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan 411201, China  
Rui-lin Man School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China rlman@mail.csu.edu.cn 
Bai-shu Zheng Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan 411201, China  
Zhao-xu Wang Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan 411201, China  
Ping-gui Yi 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,满瑞林*,郑柏树,汪朝旭,易平贵
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: