Structure factor lineshape model gives approximate nanoscale size of polar aggregates in the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide

A Lorentzian lineshape model is developed and tested for the charge alternation peak in X-ray structure factors calculated from MD simulations for N-methyl-N-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide. Applying the model to published, experimental X-ray scattering data reproduces calculat...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2021-04, Vol.23 (15), p.9061-9064
Main Authors: Wheeler, Ralph A, Dalbey, Emily E
Format: Article
Language:English
Subjects:
Aggregates
Anions
Cations
Ionic liquids
Structure factor
X-ray scattering
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Summary:A Lorentzian lineshape model is developed and tested for the charge alternation peak in X-ray structure factors calculated from MD simulations for N-methyl-N-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide. Applying the model to published, experimental X-ray scattering data reproduces calculated cation-cation and anion-anion distances within 6% and implies that half of ionic aggregates are larger than 12.7 Å.
ISSN:1463-9076
1463-9084
DOI:10.1039/d0cp04907g