Molecular Dynamics Investigation of Graphene-Based Supercapacitors for Enhanced Energy Storage

Supercapacitors require advanced electrode materials to achieve high capacitance and long-term stability for storing energy on a large scale. Graphene is a promising candidate due to its extremely thin structure (0.335 nm), a high theoretical surface area of 2630 m²/g, and high electron mobility exceeding 15,000 cm²/V•s. However, real-world challenges such as ion blockage in tightly packed layers and slow ion release processes limit its performance. This study uses classical molecular dynamics (MD) simulations in LAMMPS, employing the OPLS-AA force field and particle-mesh Ewald electrostatics, to design improved graphene electrodes for supercapacitors. Different graphene structures, including pristine bilayers, 10% nitrogen-doped versions (pyridinic and graphitic), sub-1 nm porous networks, and stacks modified with -NH₂ spacers, are examined in electrolytes such as 1 M TEABF₄ acetonitrile and [EMIM][TFSI] ionic liquids under potentials ranging from 0 to 6 V/nm. Simulations run for 150 ns with supercells of 12×12×20 nm³ at 300 K.

Graphene electrodes, Supercapacitors, Molecular dynamics, Pseudo capacitance, Porous structures

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