عنوان مجله
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European Physical Journal Plus
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چکیده
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This paper aims to analyze the problem of ion selectivity and, in particular, sodium
and chloride ions, through semi-infinite carbon nanotubes decorated by a functional group at
the entry. A continuum approach is adopted to model the Van der Waals and the electrostatic
interactions using the 6–12 Lennard–Jones and the Coulomb potentials, respectively. Suction
energy imparted to the ion in the form of an increased velocity is determined. Moreover, an
acceptance condition is obtained in the absence and the presence of functional group to
examine whether the rested core is completely sucked into the nanotube or not. With respect
to the proposed formulations, numerical results of suction and acceptance energies along with
potential energy and interaction force distribution are presented by varying the functional
group charge and nanotube radius. Unlike acceptance energy, suction energy configuration
is shown to be independent of electrostatic interactions. Our numerical results also indicate
that the ion selectivity can be altered by changing the sign and magnitude of functional group
charge. In the presence of functional group, it is observed that the acceptance radius of a
counterion always reduces and thus the ion can pass through the nanotube more easily.
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