Thermo-mechanical properties of carbon nanostructures: MD approach

Date: 9 November 2016

Venue: UAntwerp, Campus Groenenborger - Building U - Room U.241 - Groenenborgerlaan 171 - 20202 Antwerpen

Time: 4:00 PM - 5:00 PM

Organization / co-organization: Condensed matter theory

Short description: Condensed matter theory seminar presented by Hossein Ghorbanfekr

Van der Waals (vdW) interactions between two-dimensional (2D) nano-crystals (e.g. graphene) exert an enormous pressure (~1 GPa) on the substance trapped inside a encapsulated region known as the nanobubble. These nanobubbles are experimentally investigated with ample applications due to their extremely high-pressure and nano-confined environment.

In this talk, after reviewing the importance of molecular dynamics (MD) approach, we will discuss mainly the geometrical and the structural properties of different nanobubbles using the equilibrium MD simulation. For a few nano-size bubble, we demonstrated that theory of elasticity could fail to give correct physical properties (i.e. pressure and shape) of any type  of nanobubbles. For large nanobubble, we showed that the atomic force microscopy (AFM) experiment is perfectly consistent with our MD data.

Then, as a second case study, the mechanical properties of nitrogen-doped graphene (NG) will be investigated which is an effective way to intrinsically modify properties of carbon-based materials. Based on our MD approach, we found that Young’s modulus, tensile strength, and intrinsic strain decrease with the number of dopants. Furthermore, the ripples -induced by the dopants- change the roughness of NG which depends on the number of dopants and their local arrangement.

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