My model consists of hydroxylated silica as the bottom layer from bottom to top C12H26、 Water layer and supercritical CO2, the bottom layers of the two models are exactly the same, the difference is that one has a single layer of graphene added at the top, while the other does not. The overall model is under the NPT ensemble, and the PPP boundary conditions are all based on the Reaxff force field,

If there is no successful operation without adding a graphene layer, starting again with a graphene layer will result in an error:

ERROR: Incorrect args for pair coefficients (src/REAXFF/pair_reaxff.cpp:280)

Last command: pair_coeff * * reaxff CHONSSIX.reax O Si H C C H O C O