Effect of surface charge on wettability and electrolyte behavior on graphene surfaces using molecular dynamic simulation
摘要
The interaction between electrolytes and graphene surfaces is critical in applications such as electro-wetting and energy storage. This study employs molecular dynamics simulations to investigate the influence of surface charge on electrolyte wettability and behavior. At 0.00 eV, the contact angle is 30.33°, indicating high wettability, while an increase in surface charge reduces wettability, with the contact angle rising to 36.88° at 0.06 eV and stabilizing at 62.30° at 0.15 eV. The lateral droplet spread decreases from 37.56 nm to 34.78 nm, indicating a more compact electrolyte distribution. Temperature simulations reveal a sharp rise exceeding 2000 K within picoseconds, peaking at 2800 K at 0.15 eV before stabilizing between 100 and 200 K. Potential energy increases from 0.081