Molecular Dynamics of Water Embedded Carbon Nanocones: Surface Waves Observation

Georgia Karataraki,Andreas Sapalidis,Anastasios Gotzias,Elena Tocci

doi:10.3390/computation7030050

Abstract

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.

Highlights

Molecular level simulations are useful in the interpretation of experimental measurements and the validation of computational approximations and theoretical assumptions
Their indisputable utility has led to the development of a wealth of molecular dynamics (MD) codes focusing on different fields of application in chemistry
The radius of gyration of the carbon nanocones is appreciably higher than the carbon nanotubes (CNTs)(14,14)

Summary

Introduction

Molecular level simulations are useful in the interpretation of experimental measurements and the validation of computational approximations and theoretical assumptions. Their indisputable utility has led to the development of a wealth of molecular dynamics (MD) codes focusing on different fields of application in chemistry. In all the currently available software, much effort has been devoted to the efficient exploitation of parallel computing architectures. This offers the advantage of a linear scaling reduction of computational time with the number of the applied processors. The preference for certain MD software packages relies upon the computational performance and a versatility to interface with different software

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Conclusion