The value of P 0 dictates how accurate the sampling of a pure component isotherm should be. However, this value cannot be predicted a priori. Our computational workflow offers a suitable solution and can be safely used in conjunction with pyIAST, as it generates CO 2 and N 2 isotherms up to the saturation point. Interestingly, N 2 saturation is reached at relatively higher pressures compared to CO 2 . From an experimental perspective, complete N 2 isotherms will be difficult to obtain due to the equipment limitations.