Abstract
This paper investigates the potential use of carbon nanocones as selective filtration devices. Using a continuum approach and the Lennard-Jones potential, we determine the energy of truncated carbon nanocones interacting with ions (Na\(^{+}\) and Cl\(^{-}\)) and water molecules. The Verlet algorithm is adopted to determine the dynamics of the ions and the water molecules as a result of the interaction with the nanocones. The acceptance energy is derived to determine the minimum and critical radii of the truncated nanocones that block the ions and allow only water molecules to pass through. Our results show that the channel with apex angle of \(19.2^{\circ}\) and opening radius in the range 3.368–3.528 Å gives highest suction energy.
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Acknowledgements
NT is grateful to the Faculty of Science at the University of Newcastle for her startup fund and to the Australian Research Council for the funding of Discovery Project DP170102705. DB acknowledges the Thailand Research Fund RSA6180076.
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Sarapat, P., Thamwattana, N., Cox, B.J. et al. Modelling carbon nanocones for selective filter. J Math Chem 58, 1650–1662 (2020). https://doi.org/10.1007/s10910-020-01153-y
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DOI: https://doi.org/10.1007/s10910-020-01153-y