Molecular Dynamics of Water Embedded Carbon Nanocones: Surface Waves Observation

Computation

Georgia Karataraki¹  Andreas Sapalidis¹  Anastasios Gotzias¹  Elena Tocci² 

[1] Institute of Nanoscience and Nanotechnology INN, National Centre for Scientific Research “Demokritos”, 15310 Athens, Greece;Institute on Membrane Technology ITM–CNR, National Research Council, 87036 Rende, Italy;

关键词: molecular simulation;    porous carbons;    hydrophobic surfaces;   

DOI  :  10.3390/computation7030050

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown