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

Literature Information

Publication Date 2021-02-05
DOI 10.1039/D0CP04907G
Impact Factor 3.676
Authors

Ralph A. Wheeler, Emily E. Dalbey


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Abstract

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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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