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

RA Wheeler and EE Dalbey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9061-9064 (2021).

DOI: 10.1039/d0cp04907g

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 angstrom.

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