多孔石墨烯分离CH4CO2的分子动力学模拟.pdf

《多孔石墨烯分离CH4CO2的分子动力学模拟.pdf》由会员上传分享，免费在线阅读，更多相关内容在行业资料-天天文库。

1、物理化学学~(WuliHuaxueXuebao1FebruaryActaPhys．一Chim．Sin．2015，31(2)，261—267261【Article】doi：10．3866／PKU．WHXB201411271Ⅵ，、VⅥ，．whxb．pku．edu．cn多孔石墨烯分离CH4J／CO2的分子动力学模拟温伯尧孙成珍白博峰’(西安交通大学动力52程多相流国家重点实验室，西安710049)摘要：采用分子动力学方法模拟CH，CO。混合气体在多孔石墨烯分离膜中的分离过程，分析了3种纳米孔功能化修饰(N／H修饰、全H修饰和N，一CH。修

2、饰)对分离过程的影响规律．模拟结果表明气体分子会在石墨烯表面形成吸附层，CO分子的吸附强度高于CH分子．纳米孔的功能化修饰不仅减小了纳米孔的可渗透面积。还通过影响纳米孔边缘原子的电荷分布提高了气体分子的吸附强度，进而影响了混合气体分子在多孔石墨烯分离膜中的渗透性和选择性．CO分子在多孔石墨烯中的渗透率能达到10。GPU(1GPU=3．35x10。mol·S·m·Pa)，远远高于传统的聚合物分离膜．研究表明多孔石墨烯分离膜在天然气处理、CO捕获等工业气体分离过程中具有广泛的应用前景．关键词：多孔石墨烯：分离膜：分子动力学；功能化修饰中

3、图分类号：0647MolecularDynamicsSimulationoftheSeparationofCH4／CO2byNanoporousGrapheneWENBo-YaoSUNCheng—ZhenBAIBo—Feng’(StateKeyLaboratoryofMultiphaseFlowinPowerEngineering,XianJiaotongUniversity,Xian710049,PR．China)Abstract：TheprocessesinvolvedintheseparationofgaseousCH4／CO

4、2mixturesusingananoporousgraphenemembraneweresimulatedusingamoleculardynamicsmethod，andtheefectsofthreefunctionalmodificationse．，N／H。alIH。andN，一CH3modifications)inthenanoporeswereanalyzed．TheresultsshowedthatthegasmoleculescouldformanadsorptionIayeronthesurfaceofthegra

5、phene．TheadsorptionintensityoftheCO2moleculeswashigherthanthatoftheCH4molecules．Thefunctionalmodificationsinthenanoporesnotonlyreducedthepermeablearea，butalsoimprovedtheadsorptionintensityofthegasmoleculesbychangingthepotentialdistributionofatomsattheedgeofnanopores，an

6、dthereforeaffectingthepermeabilityandselectivityofthegasmixturebeingseparatedbythenanoporousgraphenemembranes．FunhermOre．thepermeabilityoftheCO2moleculeswasashighas1O。GPU(1GPU=3．35x10。mo1．s。‘·m·Pa)，whichwasfargreaterthanthoseoftheexistingpolymergasseparationmembranes．T

7、heseresultsthereforedemonstratethatnanoporousgraphenemembranescouldbeusedinanextensiverangeofapplicationsinindustrialgasseparationprocesses，suchasnaturalgasprocessingandC02capture．KeyWords：Nanoporousgraphene；Separationmembrane；MoleculardynamicsFunctionalmOdmCatiOnRecei

8、ved：September29．2014；Revised：November26，2014；PublishedonWeb：November27，2014．‘Correspondingauthor．Email：bfbai@mail．xjt