The Effect of Carbon Dioxide Supercritical Fluid in Graphene Nanosheets Exfoliation from Graphite Structure via Magnetic Water: Molecular Dynamics Study

Graphene synthesis is essential for industrial applications due to its unique properties, such as high electrical conductivity, mechanical strength, and large surface area. Developing cost-effective and scalable production methods, like fluid exfoliation, enables the mass production of graphene materials for diverse applications, including electronics, energy storage, and water purification. Magnetic water is a promising fluid used in the graphene production process through exfoliation techniques. This study outlines the process of producing graphene nanosheets using magnetic water in the presence of supercritical carbon dioxide (scCO2). Computational simulation methods and a Molecular Dynamics (MD) approach were employed over 11 ns to achieve this. The simulation results indicated a favorable conversion of pristine graphite to graphene using our proposed method. Specifically, 91% of graphite atoms transformed into graphene nanosheets under optimal conditions. The number of graphene nanosheets produced increased to 38, with an average distance of 2.88 nm after 10 ns in the optimal condition of the system. These results were calculated with atomic precision through structural dumps of MD simulations. Additionally, the graphene nanosheets produced in magnetic water and scCO2 are suitable for various practical applications. The combination of magnetic water with scCO2 significantly enhances the conversion of pristine graphite into graphene.