Structural, dynamical, and electronic properties of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide

Literature Information

Publication Date 2022-03-21
DOI 10.1039/D2CP00741J
Impact Factor 3.676
Authors

Kana Ishisone, Guido Ori, Mauro Boero


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Abstract

We provide a microscopic insight, both structural and electronic, into the multifold interactions occurring in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [EMIM][TFSI] currently targeted for applications in next-generation low-power electronics and optoelectronic devices. To date, practical applications have remained hampered by the lack of fundamental understanding of the interactions occurring both inside the IL and at the interface with the substrate. Our first principles dynamical simulations provide accurate insights into the nature of bonding and non-bonding interactions, dynamical conformational changes and induced dipole moments, along with their statistical distributions, of this ionic liquid, that have so far not been completely unraveled. The mobilities of the two ionic species are obtained by long-lasting dynamical simulations at finite temperature, allowing simultaneous monitoring and quantification of the isomerization occurring in the IL. Moreover, a thorough analysis of the electronic structure and partial charge distributions characterizing the two components, the cation and anion, allow rationalization of the nature of the electrostatic interactions, hydrogen bonding properties of the two ionic counterparts, and the infra-red and dielectric response of the system, especially in the low frequency range, for the full characterization of the IL.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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