Molecular dynamics simulation of water and supercritical CO_2 interface

This article reports the results on the microscopic structure and self-diffusion properties of water-supercritical CO2 interface at 20 MPa and 318.15 K, as investigated by molecular dynamics computer simulations. This simulation uses the TIP3P interaction potential for water and EPM2 for CO2. The aqueous phase and CO2 phase form distinct interface, and the molecules at the interfacial regions show to some extent preferential orientations. The self-diffusions are found to be obviously anisotropic and the diffusions of water molecules and CO2 molecules are almost identical at the interface.