Theoretical analysis and numerical simulation of methane adsorption behavior on rough surfaces featuring fractal property

Abstract

This work focuses on the control mechanism of adsorption behavior from rough surfaces featuring fractal property numerically. For that, we develop an equivalent characterization method for rough fractal surfaces, reproduce the adsorption process of methane on the surface by combining molecular dynamics and Grand canonical Monte Carlo (GCMC) simulations, analyze the control mechanisms of complex types of surface geometry on the methane adsorption process, and clarity the ratio of vertical roughness to horizontal complexity as key parameter to describe the adsorption capability. Our numerical results indicate that the adsorption density of methane in fractal and non-fractal slit pores varies with the fractal behavior of surface geometry, while the density of gas phase methane remains unaffected (all distributed around 0.06 g/cm3). And, the complexities of surface geometry process various effects on occurrence mode, adsorption potential energy (ɛ), and adsorption amounts. The surface original complexity will influence the force field, and alter the occurrence mode from monolayer adsorption to pore filling. Meanwhile, the width-to-depth ratio of surface original complexity has a negatively effects the ɛ of methane. The behavioral complexity of the surface reflects the number of small pores on it. For fractal slit pores, the maximum adsorption amounts are 2405.77, 2634.90, and 2749.46 mol/m3, respectively. They are smaller than that of the non-fractal slit pore, which is due to the increase of non-adsorption pores for the small diameter of pores. Above results give a clear explanation to the effects of fractal property on methane adsorption, which will provide a reference to study the adsorption process of methane in Coalbed Methane reservoir.