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时间:2020-03-26
《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
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