Lessons Learned on Obtaining Reliable Dynamic Properties for Ionic Liquids.

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL
Tom Frömbgen, Paul Zaby, Vahideh Alizadeh, Juarez L F Da Silva, Barbara Kirchner, Tuanan C Lourenço
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Abstract

Ionic liquids are nowadays investigated with respect to their use as electrolytes for high-performance energy storage materials. In this study, we provide a tutorial on how to calculate dynamic properties such as self-diffusion coefficients, ionic conductivities, transference numbers, as well as ion pair and ion cage dynamics, that all play a role in judging the applicability of ionic liquids as electrolytes. For the case of the ionic liquid [ C 2 C 1 Im ] [ NTf 2 ] ${[{\rm{C}}_2 {\rm{C}}_1 {\rm{Im}}][{\rm{NTf}}_2 ]}$ , we investigate the performance of different force fields. Amongst them are non-polarizable models employing unity charges, a charge-scaled version of a non-polarizable model, a polarizable model and another non-polarizable model with refined Lennard-Jones parameters. We also study the influence of the system size on the dynamic properties. While all studied force field models capture qualitatively correct trends, only the polarizable force field and the non-polarizable force field with refined Lennard-Jones parameters provide quantitative agreement to reference data, making the latter model very attractive for the reason of lower computational costs.

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来源期刊
Chemphyschem
Chemphyschem 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
3.40%
发文量
425
审稿时长
1.1 months
期刊介绍: ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
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