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Article

Molecular Dynamics of Water Embedded Carbon Nanocones: Surface Waves Observation

1
Institute of Nanoscience and Nanotechnology INN, National Centre for Scientific Research “Demokritos”, 15310 Athens, Greece
2
Institute on Membrane Technology ITM–CNR, National Research Council, 87036 Rende, Italy
*
Author to whom correspondence should be addressed.
Computation 2019, 7(3), 50; https://doi.org/10.3390/computation7030050
Received: 2 August 2019 / Revised: 2 September 2019 / Accepted: 7 September 2019 / Published: 10 September 2019
We employed molecular dynamics simulations on the water solvation of conically shaped carbon nanoparticles. We explored the hydrophobic behaviour of the nanoparticles and investigated microscopically the cavitation of water in a conical confinement with different angles. We performed additional molecular dynamics simulations in which the carbon structures do not interact with water as if they were in vacuum. We detected a waving on the surface of the cones that resembles the shape agitations of artificial water channels and biological porins. The surface waves were induced by the pentagonal carbon rings (in an otherwise hexagonal network of carbon rings) concentrated near the apex of the cones. The waves were affected by the curvature gradients on the surface. They were almost undetected for the case of an armchair nanotube. Understanding such nanoscale phenomena is the key to better designed molecular models for membrane systems and nanodevices for energy applications and separation. View Full-Text
Keywords: molecular simulation; porous carbons; hydrophobic surfaces molecular simulation; porous carbons; hydrophobic surfaces
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MDPI and ACS Style

Karataraki, G.; Sapalidis, A.; Tocci, E.; Gotzias, A. Molecular Dynamics of Water Embedded Carbon Nanocones: Surface Waves Observation. Computation 2019, 7, 50. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7030050

AMA Style

Karataraki G, Sapalidis A, Tocci E, Gotzias A. Molecular Dynamics of Water Embedded Carbon Nanocones: Surface Waves Observation. Computation. 2019; 7(3):50. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7030050

Chicago/Turabian Style

Karataraki, Georgia, Andreas Sapalidis, Elena Tocci, and Anastasios Gotzias. 2019. "Molecular Dynamics of Water Embedded Carbon Nanocones: Surface Waves Observation" Computation 7, no. 3: 50. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7030050

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