Dear LAMMPS users,
I am using gcmc to model the CO2-CH4 gas mixture. I first modeled the single-component gas and got a mu (chemical potential) - pressure relationship for both CO2 and CH4. However, when I moved to the binary mixture, the total gas pressure is not always the sum of the individual gas pressure. For example:
In the single-component gas when muCO2 = -8.0, PCO2 = 50 atm;
when muCH4 = -8.0, PCH4 = 60 atm.
In the binary gas mixture when muCO2 = -8.0 and muCH4 = -8.0, Ptotal > 110 atm.
The total pressure works fine at low gas pressure but deviates from the sum as pressure goes higher. I am not sure if this pressure increase is caused by the intramolecular forces between CO2 and CH4. I’ll really appreciate it if you can have any comments!