The electrophoretic motion of cylindrical macroions inside a nanochannel using molecular dynamics simulation

•MD simulation is utilized to study the electrophoretic motion of a charged cylindrical macroion.•Parameters like orientation, shape and surface charge density are investigated.•The particle’s freedom of motion makes the results indifferent to initial orientation.•Any increase in surface charge dens...

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Bibliographic Details
Published in:Journal of molecular liquids 2023-01, Vol.369, p.120945, Article 120945
Main Authors: Shabani, Mohammad Hossein, Kalteh, Mohammad
Format: Article
Language:English
Subjects:
Cylindrical macroion
Electrophoretic motion
Electrophoretic velocity
Molecular Dynamics simulation
Nanochannel
Surface charge density
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Summary:•MD simulation is utilized to study the electrophoretic motion of a charged cylindrical macroion.•Parameters like orientation, shape and surface charge density are investigated.•The particle’s freedom of motion makes the results indifferent to initial orientation.•Any increase in surface charge density results in growth in velocity of the solution.•The maximum electrophoretic velocity of cylinder macroion is greater than for the sphere macroion. This paper examines the electrophoretic motion of a cylindrical macroion floating in a solution of water and NaCl inside a silicon nanochannel using molecular dynamics simulation. The aim is to investigate the effects of parameters like free movement, initial orientation, shape, aspect ratio, surface charge density and initial electrical charge of macroion on the electrophoretic motion. Findings suggest that any increase in surface charge density could give a rise to electrophoretic velocity of the solution. Considering the macroion free to move around, initial orientation does not play significant role in final results. Results also imply that macroion’s velocity does not change steadily by variations in surface charge density which is because of the multilayer structure of the Stern layer. Finally, average electrophoretic velocity of the solution for all scenarios in this study is witnessed to be the same. However, maximum electrophoretic velocity could be four times greater than average values. This must be taken into account in applications with limited maximum velocity.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2022.120945