Modeling and Simulation of Graphene Quantum Dots

In both scientific research and real-world applications, the simulation of GQDs fulfills several vital functions. It gives instructions on how to comprehend the quantum effect and surface chemistry of GQDs, design GQDs with specific properties like optical, electronic, and biocompatibility, interact GQDs with cell membranes, investigate behavior in environmental contexts like pollutant removal and ecotoxicology, and develop GQD-based energy storage devices using supercapacitors and photocatalysis, and more. In this chapter how the physicochemical properties of bare GQDs and surface functionalized GQDs are altered, and the simulation of the penetration process through various lipid membranes are illustrated.