A comparison of the adsorption isotherms from DFT calculations and from GCMC simulations indicates that the two methods agree well in general.

• 本文比较了甲烷在MCM-41中吸附的密度泛函理论(DFT)计算和GCMC模拟结果。 通过比较?家钥闯觯?FT计算和GCMC模拟的吸附等温线吻合较好。