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Updated: Jun 4, 2025
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Molecular Insights into Binary Ionic Melts of Protic Ionic Liquid 1,2,4-Triazolium Methanesulfonate and
Shweta Dagar1, Shijie Liu2, Jiangshui Luo2
1Department of Chemistry, J. C. Bose University of Science and Technology, YMCA, Faridabad 121006, India.
Abstract:
Binary ionic melts formed by a protic ionic liquid (PIL) 1,2,4-triazolium methanesulfonate ([TAZ][MS]) dissolved in methanesulfonic acid are studied as non-stoichiometric electrolytes. The composition-driven structure-property relationship of methanesulfonic acid is explored at varying molar fraction ratios from 0/100 to 10/90, 20/80, and 30/70 by the addition of 1,2,4-triazolium methanesulfonate [TAZ][MS] IL. To unveil molecular characteristics of these mixtures of [TAZ][MS] PIL and CH3SO3H, we performed classical molecular dynamics simulations at varying temperatures from 293 to 303, 363, and 423 K. Ion-pair interactions and ion-solvent interactions are captured through various atom-atom radial distribution functions, and hydrogen bonding is presented through N-H hydrogen atom interactions with the [MS]- anion or CH3SO3H oxygen atoms. Apart from the temperature, the PIL ratio itself plays a critical role in hydrogen bonding interactions, and spatial density distribution maps show strengthening of ion-pair interactions with an increase in PIL concentration. The mobility of ions and CH3SO3H is also explored through mean square displacement plots and by calculating the diffusion coefficient. The diffusion coefficient is used to calculate Nernst-Einstein conductivity, which shows an excellent match with experimental conductivity at 363 and 423 K.
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