Data for "Lithium coordination and diffusion coefficients of PEGylated ionic liquid and lithium salt blends: A molecular dynamics simulation study"

Published: 22 February 2021| Version 1 | DOI: 10.17632/ncym99n4dc.1
Sitaraman Krishnan,


The folder "Pulsed field gradient stimulated echo NMR spectroscopy" contains PFG-STE experimental data for the [PEGmim][Tf2N] ionic liquid and the [PEGmim][Tf2N]+LiTf2N 1:1 molar ratio blend at different temperatures. "g (G/cm)" is the strength of the applied gradient, "delta (s)" is the duration of the gradient pulse, and "Delta (s)" is the diffusion time (the separation between the gradient pulses). "I" is the normalized attenuated echo intensity. The folder also contains files with self-diffusion coefficients of the [PEGmim]+ cation at different temperatures, calculated using the Stejskal−Tanner equation. The folders "Radial distribution function" and "Coordination number function" contain molecular dynamics data for [PEGmim][Tf2N] and [PEGmim][Tf2N]+LiTf2N blend at 300, 315, and 350 K.



Clarkson University


Nuclear Magnetic Resonance, Activation Energy, Ionic Liquid, Diffusion, Electrolyte, Lithium Ion Battery, Molecular Dynamics, Pair Distribution Function Analysis