Ab Initio Force Fields for Organic Anions: Properties of [BMIM][TFSI], [BMIM][FSI], and [BMIM][OTf] Ionic Liquids
2018 · The Journal of Physical Chemistry B
저자
Jesse G. McDaniel, 손창윤 (Chang Yun Son), Arun Yethiraj
연구주제
Ionic liquids properties and applications
NTIS 과학기술표준분류
에너지/자원만에너지·환경·원자력 확장
가장 가까운 분류(화학 > 고분자화학 > 에너지 고분자)가 에너지·환경·원자력 확장 범위 밖이다.
AI 연구 키워드·방법
이온 수송 이온성 액체 sulfonylimide anion
키워드 (OpenAlex)
ab initio force field ionic liquids bis(trifluoromethylsulfonyl)imide bis(fluorosulfonyl)imide trifluoromethanesulfonate 1-butyl-3-methylimidazolium intramolecular electrostatic interactions radial distribution function
초록
Room-temperature ionic liquids (ILs) composed of organic anions bis(trifluoromethanesulfonyl)imide (TFSI), bis(fluorosulfonyl)imide (FSI), and trifluoromethanesulfonate (OTf) exhibit interesting physical properties and are important for many electrochemical applications. TFSI and FSI form "hydrophobic" ILs, immiscible with water but miscible with many organic solvents and polymers; for computer simulation studies, it is thus essential to develop force fields for these anions that are transferable among this wide variety of chemical environments. In this work, we develop entirely ab initio force fields for the TFSI, FSI, and OTf anions and predict the properties of corresponding 1-butyl-3-methylimidazolium ILs. We discuss important subtleties in the force field development related to accurately modeling conformational flexibility, that is, relaxed torsional profiles and intramolecular ele…
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Ionic liquids properties and applications