期刊
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
卷 8, 期 14, 页码 5662-5673出版社
AMER CHEMICAL SOC
DOI: 10.1021/acssuschemeng.0c00304
关键词
Heterocyclic nitrogen compounds; Ionic liquids; Extraction; Molecular dynamics; Quantum chemistry; Liquid-liquid equilibrium
资金
- National Natural Science Foundation of China [21908131]
- Natural Science Foundation of Shandong Province [ZR2019BB066]
- Shenzhen Supercomputer Center
As valuable chemical materials, the heterocyclic nitrogen compounds are widely found in nature, and they are in common use. In this paper, the multiscale interaction mechanisms between 1-ethyl-3-methylimidazolium nitrate aemim][NO3]) and representative heterocyclic nitrogen compounds (pyrrole and indole) during the extraction process are investigated. By combining theoretical and experimental research, first, the ionic liquid and its corresponding composite systems are studied with a multiscale microscopic method. With the help of quantum chemical calculation and molecular dynamics simulation, the polarity and the difference of the interactions of [emim][NO3] and nitrogen compounds as well as the mechanism of the separation process are explored. Additionally, the mechanism of the separation process and its effects are evaluated through phase equilibrium measurement and extraction experiment. The results reveal the highly selective separation of neutral pyrrole and indole and lay a solid foundation for the development of a new extraction process for complex systems containing neutral heterocyclic nitrogen compounds.
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