Abstract:
In this exciting age, new materials with distinctive properties emerge and continue to pique the interest of the scientific community. Stiffness and strength are the important factors in determining stability and lifetime of any technological device, but defects which are inevitable at the time of production can alter the structural properties of any engineering material. Owing to exceptional properties and diversified field of applications, graphene has attracted tremendous attention from the researchers. Developing graphene with specific structural properties depends upon controlling the concentration and distribution of geometrical defects, either by removing or deliberately introducing them in the atomic structure. Due to the spatial scale involved in such 2D nanomaterials, experimental characterization is still a challenge for researchers. Due to these challenges, numerical techniques are emerging as a viable alternative for predicting the properties of graphene. Hence, classical mechanics based molecular dynamics (MD) simulations has been considered in this research work to study the effect of defects on the mechanical properties of graphene. Success and accuracy of any molecular dynamics based simulation entirely depends on the interatomic potential employed for estimating the interatomic forces between atoms. In this work, a systematic study has been performed with different types of interatomic potentials to simulate graphene and water in the environment of molecular dynamics. Due to ever increasing demand of clean potable water, nanomaterial based membranes are emerging as potential candidates to replace the conventional polymeric membrane for enhance efficiency of desalination system. In this thesis, molecular dynamics based simulations has been performed to study the defect formation dynamics in water submerged graphene. The work is further extended to study the structural stability and fracture toughness of water submerged graphene.
