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Calculation of self-diffusion coefficients of the [BMIM][TFSA]/water system by molecular dynamics simulation
Authors
Higashi Hidenori
Kumita Mikiko
Otani Yoshio
Seto Takafumi
Publication date
22 November 2017
Publisher
'Informa UK Limited'
Doi
Cite
Abstract
We performed a molecular dynamics simulation to calculate the self-diffusion coefficients of 1-Butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide and water in a water–ionic liquid mixture. We then compared the simulated self-diffusion coefficients of cation, anion and water molecules with experimental data and with simulated data from the literature. Although the simulation overestimated the self-diffusion coefficients of ions, the simulated results qualitatively reproduced the enhancement of the self-diffusion coefficients of water as the water molar fraction increased. We also calculated the radial distribution functions to investigate the solution structure, i.e. the clustering of water molecules. The clustering of water in ionic liquid was found to play an important role in the enhancement of the diffusion of water molecules in the ionic liquid. © 2017 Informa UK Limited, trading as Taylor & Francis GroupEmbargo Period 12 month
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Last time updated on 06/05/2019