Molecular Simulations of the Gas Diffusion through the Two-Dimensional Graphyne Membrane

Owing to the unified and tunable pore size, two-dimensional graphyne membranes show excellent performance in realm of gas transport separations. The impacts environmental conditions on size a porous membrane are ignored previous studies. Using molecular modeling techniques, we here probe accessible γ-graphyne under various pressure temperature conditions. First, by assessing permeation through at constant temperature, this is shown be proportional driving force—the difference between two sides membrane. Such force dependence found well described simple asymptotic model. Then, determining such different temperatures, weak influence size. Finally, considering binary mixed gases mole fractions, measured using one species dependent its partial difference. These findings for which highlight altering force, can expected provide practical strategy rationalize/refine separations, especially molecules with similar diameters.