Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 112, Issue 33, Pages 10202-10206Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp801914k
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Funding
- Office of Basic Energy Sciences
- U.S. Department of Energy [DE-AC05-00OR22725 with UT-Battelle]
- LLC
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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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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