▎ 摘　　要

Molecular dynamics studies of a confined CO2 in a slit-like pore with two charged single layers of graphene (SLG) are conducted with several charge distributions in the SLG to study the behavior of the CO2. The simulations were conducted using two different CO2 force fields, a TraPPE flexible model (CO2/TraPPE(Flex)) and a new flexible model (CO2/epsilon) recently proposed in the literature. The new CO2/epsilon model under confinement conditions describes the capacitive demeanor of the system and the behavior of the CO2 under these conditions of confinement, showing a strong and asymmetric structure along the pore at high electric potentials, that is, at high surface charge densities. Moreover, the induction of a dipole moment is observed by increasing the dielectric constant in the system, which is reflected in an increment in the capacitance of the slit-like pore arrangement. Characterization of the CO2 was given in terms of structural properties, such as the density profiles, and electrostatic properties, such as the dipole moments, as functions of the electrostatic potential along the pore.