Distinct Understanding of Constant-Volume/Variable-Pressure Experimental Method on CO2 Capture Using Graphtriyne Membrane through an Atomistic Approach

Abstract

In this research, the nonequilibrium thermodynamics of the gas permeation process based on the constant-volume/variable-pressure experimental method was explored with the novel algorithm using atomistic simulation. The hybrid force field and the in-house FORTRAN code were used in the proposed algorithm and the pressure was considered through the exerted spring force within the NVT ensemble. The graphtriyne layers were utilized as a porous membrane for the investigation of N2 and CO2 permeation. Two parameters of free tendency and channel cross-sectional area (CCSA) were introduced to analyze the result of the simulation. The result of the simulation revealed that the effect of the CCSA on N2 permeation decreases as the number of graphtriyne layers increases, whereas the CO2 permeation through the membrane is independent of the CCSA. Also, there is a distinct permeation behavior for CO2 and N2 so that first CO2 is trapped within the graphtriyne layers and then permeation is started. In contrast, trapping o...