Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations

Abstract

Adsorption and separation properties of gyroidal nanoporous carbons (GNCs) -a new class of exotic nanocarbon materials are studied for the first time using hyper parallel tempering Monte Carlo Simulation technique. Porous structure of GNC models is evaluated by the method proposed by Bhattacharya and Gubbins. All the studied structures are strictly microporous. Next, mechanisms of Ar adsorption are described basing on the analysis of adsorption isotherms, enthalpy plots, the values of Henry's constants, α s and adsorption potential distribution plots. It is concluded that below pore diameters ca. 0.8 nm, primary micropore filling process dominates. For structures possessing larger micropores, primary and secondary micropore filling mechanism is observed. Finally, the separation properties of GNC toward CO 2 /CH 4 , CO 2 /N 2 , and CH 4 /N 2 mixtures are discussed and compared with separation properties of Virtual Porous Carbon models. GNCs may be considered as potential adsorbents for gas mixture separation, having separation efficiency similar or even higher than activated carbons with similar diameters of pores.

Monte Carlo study of chemical reaction equilibria in pores of activated carbons

“…where P(d eff ) is a probability of the pores having the effective diameter equal to d eff . Besides, the combination of the BG method and Monte Carlo integration 30,35 has been used to determine the accessible volume within the pores (V acc (d min )).…”

Vitreous Carbon, Geometry and Topology: A Hollistic Approach

“…For TPMS gyroid structures, diffusion properties can be controlled by a proper choice of gyroid size and density [ 132 ]. Furmaniak et al [ 133 ] reported a theoretical study of Ar adsorption. These authors found a filling process depending on the pore diameter.…”