中文摘要：

根据金属-有机骨架材料（MOFs）的设计思想，在MOF-5（对苯二甲酸为桥联配体，Zn4O金属簇为中心的配位化合物）的基础上设计了10种以Zn4O金属簇为中心（Corner），以不同基团单取代的对苯二甲酸（BDC）衍生物为桥联配体（Linker）的多孔材料。用巨正则蒙特卡罗（GCMC）模拟方法，计算了这些材料在298K、1-10MPa条件下对甲烷的吸附量，讨论了不同取代基与甲烷吸附量的关系。结果发现，在298K、3.5MPa时甲烷的吸附量主要取决于吸附热，并且以硝基取代的配体构成的MOF分子吸附甲烷效果最好。在此基础上，进一步设计了以四硝基取代对苯二甲酸为桥联配体的MOF-4NO2，该结构在相同条件下对甲烷的超额吸附量为209cm^3·cm^-3，总吸附量达到228cm^3·cm^-3，比美国能源部（DOE）提出的甲烷吸附材料应用要求标准高26％。

英文摘要：

10 metal-organic framework molecules （MOFs） were designed based on the idea that the comers of those MOFs are consistent with that of MOF-5 （the complex with 1,4-benzenedicarboxylate as linker and Zn4O cluster as comer） but their linkers were changed into derivatives of 1,4-benzenedicarboxylate （BDC）. Then, methane adsorption of new MOFs was calculated by grand canonical Monte Carlo （GCMC） method at 298 K and 1-10 MPa, and the adsorption amounts were correlated with different substituent groups. The results show that the isosteric heat of adsorption is the most important factor at 298 K and 3.5 MPa, and the adsorption amount is highest when the linker of MOFs is --NO2. At last, a designed MOF, which has 4 nitro groups on the BDC, was constructed and the corresponding methane adsorption amount was also calculated at the same conditions. The calculated amount of excess adsorption reaches 209 cm^3·cm^-3 and the calculated total adsorption attains 228 cm^3·cm^-3, which is 26% higher than the amount of DOE＇s requirement for methane storage materials.