耗散粒子动力学模拟Nafion-[Bmim][TfO]离子液体复合膜的介观结构.pdf

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1、物理化学学报(WuliHuaxueXuebao)JulyActa．一C．Sin．2016，32(7)，1649—1657l649[Article]doi：10．3866／PKU．WHXB2016032804www．whxb．pku．edu．cn耗散粒子动力学模拟Nafion·[Bmiml[TfO]离子液体复合膜的介观结构麦俊林孙德林全学波李理波周健’f华南理工大学化学与化工学院，广东省绿色化学产品技术重点实验室，广州510640)摘要：采用耗散粒子动力学方法模拟研究了离子液体的含量和温度对Nation-[Bmim][TfO]离子液体复合膜的介观结构的影响。模拟发现了微相分离现象

2、。对不同条件下的微相分离形成的孔径分析表明，随着离子液体在复合膜中含量的增加，离子液体在膜中的聚集状态由分散的团簇转变为连续的通道，但过高的含量会产生腔室结构。随着温度的上升，离子液体通道的结构变得更加复杂，原有的腔室结构转化为通道的新支路，即高温下离子液体通道变得更加连通。界面分布几率和径向分布函数的计算结果表明，离子液体的阳离子烷基链嵌进Nation主链中，侧链磺酸基团分布的变化直接影响咪唑基团和阴离子在微相界面的分布。本工作在介观水平上探索了Nation．离子液体复合膜结构，可为开发高温聚电解质燃料电池材料提供一定的参考。关键词：燃料电池；聚电解质；离子液体：耗散粒子动力

3、学；介观结构；微相分离中图分类号：O641MesoscopicStructureofNafion-IonicLiquidMembraneUsingDissipativeParticleDynamicsSimulationsMAIJun．LinSUNDe．LinQUANXue．BoLILiBoZHOUJian(SchoolofChemistryandChemicalEngineering,GuangdongProvincialKeyLaboratory-厂orGreenChemicalProductTechno~gySouthChinaUniversityofTechnology

4、,Guangzhou51064~R．China1Abstract：ThemesoscopicstructureofNation．fBmim1rrfO1jonicliquid(IL)compositemembranewasstudiedusingdissipativeparticledynamicsfDPD)simulations．TheefectsoftemperatureandILconcentrationonthemesoscopicstructurewereinvestigated．Microphase-separationphenomenawereobserved．An

5、alysesoftheporesizedistributionsunderdiferentconditionsindicatedthatwiththeincreasingILconcentrationincompositemembrane．theaggregatedstatewastransformedfr0mdispersedILclusterstocoherentlLchannels．AchamberstructurewasformedwhentheILconcentrationwasveryhigh．ThestructureofionicIiquidchannelsbec

6、amemorecomplexwithincreasingtemperatureandthechamberwastransformedintonewbranchesofchannels．indicatingthatthelLchannelsbecamemorecoherentatelevatedtemperatures．TheinterfacialdistributionprobabilitiesandradiaIdistributionfunctionsindicatedthatthealkyIchainsofionicliquidswereembeddedintheNatio

7、nbackbone，andchangesInthedistributionofsulfonicacidgroupsinthesidechainsdirectlyafectedthedistributionofimidazolegroupsandanionsatthemicrophaseinterface．1nthiswork．themesoscopicstructuresofNafion—ILcompositemembraneatthemolecularIeve1wereexploredan