Molecular Dynamics Simulations of Adsorption of CH4 in Nanocone

Abstract

Abstract. Adsorption is an important issue in the estimation of natural gas reserves. In this paper, the sorption behavior and configurations of methane (CH 4 ) along the axial and radial direction of the nanocone are investigated based on molecular simulation. The simulation results show that the equilibrium distance between centroid of CH 4 and nanocone tip is 2.25 nm. The corresponding adsorption energy of CH 4 is -17.38635 kcal/mol and the smallest radius of the nanocone that CH 4 can enter is 0.380 nm. The equilibrium distance between CH 4 and nanocone wall is 0.30 nm. The corresponding adsorption varied along nanocone wall. Our findings and related analyses may help reveal the underlying mechanisms behind the adsorption phenomena, provide new idea in shale gas exploitation technology.