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Molecular dynamics simulations of ion transport through carbon nanotubes. I. Influence of geometry, ion specificity, and many-body interactions
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10.1063/1.3387972
/content/aip/journal/jcp/132/16/10.1063/1.3387972
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/16/10.1063/1.3387972

Figures

Image of FIG. 1.
FIG. 1.

Snapshot (side and top views) from a typical simulation for the CNT (10,10) (of radius 6.77 Å and length 60.17 Å). The size of the simulation cell is .

Image of FIG. 2.
FIG. 2.

Axial positions of (nonpolarizable) anions (green) and cations (blue) in typical runs for the CNTs (8,8), (10,10), and (12,12).

Image of FIG. 3.
FIG. 3.

Normalized average radial density profiles for water and ions for the CNTs (8,8), (10,10), and (12,12). The ion profiles are normalized in each case to the maximum radial density of both ion species. Dashed lines indicate the usage of polarizable water and ion models. The dashed drop line in the upper panel shows the position of the carbon wall for the (8,8) CNT.

Image of FIG. 4.
FIG. 4.

Normalized average axial density profiles for water and ions for the CNTs (8,8), (10,10), and (12,12). The ion profiles are normalized in each case to the maximum axial density of both ion species. Dashed lines indicate the usage of polarizable water and ion models. The positions of the carbon membrane walls coincide with the z-axis breaks (the pore interior is excluded).

Image of FIG. 5.
FIG. 5.

Longitudinally averaged water polarization inside the CNTs (8,8), (10,10), and (12,12) as a function of the radial coordinate. Continuous lines correspond to NaCl solution, long-dash lines to NaI solution without polarizability, and short-dash lines to polarizable water and ions.

Image of FIG. 6.
FIG. 6.

Transversally averaged water polarization for the CNTs (8,8), (10,10), and (12,12) as a function of the axial position. Continuous lines correspond to NaCl solution, long-dash lines to NaI solution without polarizability, and short-dash lines to polarizable water and ions.

Image of FIG. 7.
FIG. 7.

Axial PMF profiles derived from the average densities of the components of the NaCl and NaI solutions in the CNTs (8,8) and (10,10). Black stands for water, blue for , green for , and pink for .

Image of FIG. 8.
FIG. 8.

Average radial electrostatic potential inside the CNTs (8,8), (10,10), and (12,12). Continuous lines correspond to the NaCl solution and short-dash lines to the NaI solution with polarizable water and ions.

Image of FIG. 9.
FIG. 9.

Average axial electrostatic potential for the CNTs (8,8), (10,10), and (12,12). Continuous lines correspond to the NaCl solution and short-dash lines to the NaI solution with polarizable water and ions.

Image of FIG. 10.
FIG. 10.

Positions of the radial density maxima for water and ions with respect to the carbon wall as functions of the nanotube radius. Filled symbols and dashed lines indicate the usage of polarizable models.

Image of FIG. 11.
FIG. 11.

Pore/reservoir density ratios for water and ions as functions of the nanotube radius. Filled symbols and dashed lines indicate the usage of polarizable models.

Image of FIG. 12.
FIG. 12.

Pore/reservoir water polarization ratios for the NaCl and NaI solutions as functions of the nanotube radius. Filled symbols and dashed lines indicate the usage of polarizable models.

Image of FIG. 13.
FIG. 13.

Average axial electrostatic potential barriers for the NaCl and NaI solutions as functions of the nanotube radius. Filled symbols and dashed lines indicate the usage of polarizable models. The error bars represent the double difference between the values obtained using the time steps of 1 and 2.5 fs.

Image of FIG. 14.
FIG. 14.

Average total numbers of ion passages per nanosecond for the NaCl and NaI solutions as functions of the nanotube radius. The partial currents due to the ions solely are plotted with blue lines and symbols. Filled symbols and dashed lines indicate the usage of polarizable models. The error bars represent the double difference between the values obtained using the time steps of 1 and 2.5 fs.

Image of FIG. 15.
FIG. 15.

Average passage times of the ions for the NaCl and NaI solutions as functions of the nanotube radius. The separate contributions of the ions are plotted with blue lines. Filled symbols and dashed lines indicate the usage of polarizable models.

Image of FIG. 16.
FIG. 16.

Average transverse density profiles of water and ions for the NaCl and NaI solution/air interfaces. Dashed lines indicate the usage of polarizable water and ion models. All profiles are normalized to their bulk value.

Tables

Generic image for table
Table I.

Parameters for the implemented water models.

Generic image for table
Table II.

Parameters for the employed atomic species.

Generic image for table
Table III.

Geometry of the simulated nanotubes (all dimensions are in angstrom).

Generic image for table
Table IV.

Diffusion coefficients of water and ions inside the pore and in the bulk solution (in ).

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/content/aip/journal/jcp/132/16/10.1063/1.3387972
2010-04-28
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulations of ion transport through carbon nanotubes. I. Influence of geometry, ion specificity, and many-body interactions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/16/10.1063/1.3387972
10.1063/1.3387972
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