Analytical representation of micropores for predicting gas adsorption in porous materials

A straightforward method for the prediction of the gas storage capabilities of porous materials has been established. The Topologically Integrated Mathematical Thermodynamic Adsorption Model (TIMTAM) combines analytical surface potential energies with classical physisorption thermodynamics in a computationally inexpensive fashion. Experimental and simulated isotherms from leading sorbent candidates such as metal–organic frameworks (MOFs), zeolitic imidazolate frameworks (ZIFs), carbon nanotubes and activated carbons have been used to verify the model. Furthermore, the effect of pore size and shape upon gas storage characteristics is explored using the TIMTAM routine.

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► Micropores are represented as geometric constructs.
► Analytical potential energy formulations are used to predict gas adsorption.
► Parameter landscapes are explored and optimized to maximize gas storage capacity.
► Critical parameters include pore size, shape, atomic density and heat of adsorption.
► As a result, the optimal pore size is found as function of pressure and temperature.