ReaxFF Simulations of Laser-Induced Graphene (LIG) Formation for Multifunctional Polymer Nanocomposites
Aniruddh Vashisth, Małgorzata Kowalik, Joseph Gerringer, Chowdhury Ashraf, Adri C. T. van Duin, Micah J. Green
Abstract
Irradiation of polymer films by a CO2 infrared laser under ambient conditions converts the polymer into porous graphene or laser-induced graphene (LIG). Here, we simulate the formation of LIG from five different commercially available polymers using reactive molecular dynamics. We determined that the molecular structure of the parent polymer has a significant effect on the final graphitic structure. CO is liberated during the initial part of the LIG formation process when the polymer is converted into an amorphous structure, while H2 is evolved steadily as the amorphous structure is converted to an ordered graphitic structure. The LIG structure has out-of-plane undulations and bends due to a significant number of 5- and 7-member carbon rings present throughout the structure. We find that the simulated molecular structure compares well with recent experimental observations from the literature. We also demonstrate that the yield of LIG is higher in inert conditions, compared to environments with oxygen. Polybenzimidazole-derived LIG has the highest surface area and yield among the five polymers examined. These findings provide knowledge of LIG formation mechanisms that can be leveraged for bulk LIG applications such as sensors, electrocatalysts, microfluidics, and targeted heating for welding polymers.