Based on their outstanding pore properties, Nanoporous materials have attracted considerable attention and are expected to lead to numerous applications using their ordered nanospatial structures. 2D materials such as Graphene and MoS~2~ are among the nanoporous materials that have received great attention recently. Molybdenum disulfide (MoS~2~), due to its fascinating electronic properties, is a highly attractive 2D material. Also, Graphene’s excellent properties such as its intrinsic mobility, zero effective mass, large current density sustenance, good thermal conductivity and stiffness and impermeable to gases has resulted in new dimensions in research. However, these materials sheets contain several defects like nanopores. Their alteration affects the material's properties in a way and the impact that these defects have on such materials mechanical properties needs to be examined in greater depth.  In order to be able to apply graphene and MoS~2~ to these novel applications, it is important to understand and accurately predict how certain parameters that affects these materials for effective deployment of its properties and behaviour using computational techniques that ranges from the atomic scale to macroscopic modelling. This is necessary to study these processes and how they can be used to fundamentally develop them under different conditions. In this paper, Molecular Dynamics (MD) simulations was performed using Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and other relevant softwares and Density Functional Theory (DFT) simulation methods to study the effects of these defects that could increase the prospect of tuning the efficiency of the materials in the transportation, catalysis and mechanical reaction efficiency. All the dynamic simulations undergo a microcanonic (NVT) ensemble with mechanical loading at a temperature range of 270k to 400K in some instances with the thermal fluctuations put in consideration. Non periodic boundary conditions were applied to the membrane sheet which is 10nm x10nm. The hybrid pair style was used and the morse force field applied. The stresses and strains are computed within the interior of the MoS~2~ sheet to avoid boundary effects. An ultimate stress of 80–120 GPa for the sheets with different pore sizes and an ultimate strain of 0.2-0.25 are determined at mechanical failure. This value will be compared with the stress strain values obtained for graphene. Consideration of the interfaces between them could lead to improved functionalities of the materials. This paper systematically compares graphene and MoS~2~ membranes to highlight specific features and benefits. These findings will help build and proliferate tunable nanodevices for filtration and other applications. channels.


Effects of Defects on Nanoporous Graphene and MoS2

Division / Sponsors: 
Aerospace, Bioengineering, Applied Mechanics, Design Engineering Division, Advanced Energy Systems, Manufacturing Engineering Division, Noise Control and Acoustics, Nondestructive Evaluation, Diagnosis, and Prognosis (NDPD), Nuclear Engineering Division, Process Industries Division, Fluids Engineering, Heat Transfer, Materials, Microelectromechanical Systems, Safety Engineering and Risk Analysis, Computers & Information in Engineering


Paper Proceedings: https://asmedigitalcollection.asme.org/IMECE/IMECE2020/volume/84478

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