The properties of residual water molecules in ionic liquids: a comparison between direct and inverse Kirkwood–Buff approaches
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- Takeshi Kobayashi
- Institute for Computational Physics
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- Joshua E. S. J. Reid
- York Structural Biology Laboratory
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- Seishi Shimizu
- York Structural Biology Laboratory
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- Maria Fyta
- Institute for Computational Physics
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- Jens Smiatek
- Institute for Computational Physics
説明
<p>Atomistic molecular dynamics simulations of aqueous ionic liquid mixtures were performed in order to compare the resulting Kirkwood–Buff integrals with experimental data and the corresponding integrals derived by an inverse Kirkwood–Buff approach.</p>
収録刊行物
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- Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics 19 (29), 18924-18937, 2017
Royal Society of Chemistry (RSC)