Molecular Dynamics Studies of the Interactions of Hybrid Solvents and Carbon Nanomaterials

The present study aims to elucidate the transport properties and wetting dynamics of water, N-methyl-2-pyrrolidone (NMP), and a deep eutectic solvent (DES: [Ch]Cl: urea) in graphene and carbon nanotube (CNT) using atomistic simulation strategies. Molecular dynamics (MD) simulations were employed to study the interactions between carbon nanomaterials (i.e., graphene and CNT) and solvents. From the MD simulations, NMP shows a stronger affinity with graphene surfaces (-1273.151 kcal/mol) and CNT (-235.687 kcal/mol) than water and DES. The stronger affinity between graphene and NMP was further confirmed by calculating the contact angle, where the NMP nanodroplets were spread over the graphene surface with zero contact angle. Whereas in the case of DES, the contact angle is 47.8, which is much lower than the water-graphene contact angle (phi = 93.8). The stronger interaction energies between DES and graphene give rise to a lower contact angle with graphene compared with water.