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First Principles Molecular Dynamics Simulation of a Task-Specific Ionic Liquid Based on Silver−Olefin Complex: Atomistic Insights into a Separation Process

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Chemical Sciences Division and Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831
* To whom correspondence should be addressed. E-mail: [email protected]. Telephone: (865) 574-5199. Fax: (865) 576-5235.
†Chemical Sciences Division, Oak Ridge National Laboratory.
‡Center for Nanophase Materials Sciences, Oak Ridge National Laboratory.
Cite this: J. Phys. Chem. B 2008, 112, 33, 10202–10206
Publication Date (Web):July 30, 2008
Copyright © 2008 American Chemical Society

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    First principles molecular dynamics based on density functional theory is applied to a hypothetical ionic liquid whose cations and anions are silver-ethylene complex [Ag(C2H4)2+] and tetrafluoroborate [BF4], respectively. This ionic liquid represents a group of task-specific silver complex-based ionic liquids synthesized recently. Molecular dynamics simulations at two temperatures are performed for five picoseconds. Events of association, dissociation, exchange, and recombination of ethylene with silver cation are found. A mechanism of ethylene transfer similar to the Grotthus type of proton transfer in water is identified, where a silver cation accepts one ethylene molecule and donates another to a neighboring silver cation. This mechanism may contribute to fast transport of olefins through ionic liquid membranes based on silver complexes for olefin/paraffin separation.

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