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胍盐离子液体捕获CO2温室气体的机理
  • ISSN号：1674-0068
  • 期刊名称：《化学物理学报》
  • 时间：0
  • 分类：R-33[医药卫生]
  • 作者机构：[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
  • 相关基金：ACKNOWLEDGMENTS This work was supported by the Open Project Program of Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, China （No.E21104）, the National Natural Science Foundation of China （No.21201062 and No.21172066）, and the International Cooperation Project （No.2013DFG60060）.
作者： 刘和秀[1,2], 满瑞林[1], 郑柏树[2], 汪朝旭[2], 易平贵[2]
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, Ionic liquids, Quantum chemical calculation, Molecular dynamics simulation,Interaction energy, Radial distribution
中文摘要：

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-109．216kcal／m01．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．C02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．

英文摘要：

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.

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期刊信息
  • 《化学物理学报》
  • 中国科技核心期刊
  • 主管单位:中国科协
  • 主办单位:中国物理学会
  • 主编：杨学明
  • 地址：合肥中国科学技术大学
  • 邮编：230026
  • 邮箱：cjcp@ustc.edu.cn
  • 电话：0551-3601122
  • 国际标准刊号：ISSN：1674-0068
  • 国内统一刊号：ISSN：34-1295/O6
  • 邮发代号:26-62
  • 获奖情况:
  • 1998年获安徽省优秀科技期刊一等奖
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国科学引文索引（扩展库）,英国科学文摘数据库,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4282