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1.Models Our adsorption system consists of both adsorbent(illite) and adsorbate molecules(CH4 or C2H6).The illite is represented by pyrophyllite-1Tc [1,2] with the unit cell formula of Kx[Si(8-x)Alx](Al4)O20(OH)4(x=1) and an overall clay charge of-1.0e per unit cell.In each unit cell one silicon(Si) is substituted by one aluminum(Al) in the tetrahedral sheet.The negative charge caused by the substitution is balanced by the interlayer potassium cations(K+).