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金属有机(yǒujī)骨架材料MOF的分类ContentA.常见的金属-有机(yǒujī)骨架材料分类通过使用含更长的二羧酸配体反应物，IRMOF系列化合物的孔道尺寸可以增大到28.8Å，孔隙率从55.8%增大到91.1%，大大(dàdà)超过了沸石的孔隙率。ZIF材料(cáiliào)CPL系列(xìliè)材料MIL系列(xìliè)材料PCN材料(cáiliào)UiO系列(xìliè)材料B.MOF材料(cáiliào)的计算化学研究方法及应用Experimental−ComputationalcombinationThecorrespondingisothermsfromtheGCMCsimulation,whichagreewithexperimentallymeasuredvaluestowithin13%,validatingourchosenOPLSparametersforthesesystems.RSCAdv.,2014,4,16503GCMCsimulationmethodsForcefieldvalidationTheeffectofstructureontheexcessCH4uptakefollowstheorderZIF8HL>ZIF-8>ZIF8_55CH4UC>ZIF8_ja3AdsorptionsitesTheCH4adsorptionisothermsforfourdifferentinitialstructuresofZIF-8at298KhavebeencomputedusingGCMCsimulationswiththeproposedforcefieldadsorptionisothermsforfourgasessuchasCH4,H2,CO2andN2atdifferenttemperatureswerecomputedusingGCMCsimulationandwerefoundtobeinagoodagreementwiththeexperimentaldata.InthecaseofH2,theprobabilitydensitydistributionprofilesindicatethatthepreferentialadsorptionsitesofH2moleculesinZIF-8arelocatedclosetotheMeIMringswherethehost–guestVDWinteractionsaremaximal,asrevealedbythepotentialenergysurfaces(PES).MOF材料(cáiliào)模拟的前景/感谢您的观看(guānkàn)。内容(nèiróng)总结
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