A tomistic S imulation of Meth ane adsor ption and diffusion in a model nanoporous carbon

Nanop orous carbo ns (NPCs) are one of the most wide ly used adsorbents beca use of their large micropore and mesopore volumes and the high surfac e area. Bec ause of the n anoscopic n ature of ad sorption an d diffusion mechanism s in the NP Cs, atomistic simulati ons are need for studying these p henomena. The main p roblem in simulating the NPCs is modeling their amorphous struct ure [۱]. An idealized sl it-like structure has been used as a model system to study the characteristics of equilibrium ad sorption as well as diff usion in por ous carbon [۲]. In this s tudy we approximated the NPCs by the so-called ‘constricted slit’ pore model. We proposed this model to intro duce the effect of the pore width v ariation in NPCs on the gas adsorp tion and diffusion.

کلیدواژه ها:

Molec ular simulation ، Constr icted slit ، Ad sorption ، Diffusion