The motion of an ion in a synthetic molecular ion channel

[Display omitted] ► A synthetic channel consists of 14 stack-linked crown ether rings. ► In a NaCl electrolyte solution Na+ but not Cl− ions enter the channel. ► The Na+ ions undergo damped oscillations along the channel axis. ► An electric field changes the oscillation amplitude and frequency. ► Th...

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Bibliographic Details
Published in:Computational and theoretical chemistry 2013-03, Vol.1008, p.74-82
Main Authors: Morton-Blake, D.A., Kumari-Doyle, Conan
Format: Article
Language:English
Subjects:
Electric fields
Infrared radiation
Ion migration
Molecular dynamics
Oscillating trajectories
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Summary:[Display omitted] ► A synthetic channel consists of 14 stack-linked crown ether rings. ► In a NaCl electrolyte solution Na+ but not Cl− ions enter the channel. ► The Na+ ions undergo damped oscillations along the channel axis. ► An electric field changes the oscillation amplitude and frequency. ► The ions exit the channel at a critical value of electric field. A molecular dynamics investigation is conducted on the passive transport of Na+ ions through a synthetic channel in aqueous NaCl medium, the channel consisting of fourteen 15-crown-5 rings rigidly linked in a stacked configuration. The investigation studies the entry and exit of Na+ ions by applied electric fields; the Cl− ions are not admitted because of the channel’s unfavourable axial electrostatic potential for anions, and the water molecules are too large to enter. The Na+ ions exhibit damped oscillatory dynamics, for which frequencies and damping parameters are calculated, and possible applications of the system are discussed.
ISSN:2210-271X
DOI:10.1016/j.comptc.2012.12.007