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Quantum mechanical and molecular mechanical simulation approaches bridging length and time scales for simulation of interface reactions in realistic environments

Quantum mechanical and molecular mechanical simulation approaches bridging length and time scales for simulation of interface reactions in realistic environments

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时间：2019-08-01

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1、Eur.Phys.J.SpecialTopics177,59–81(2009)THEEUROPEANcEDPSciences,Springer-Verlag2009DOI:10.1140/epjst/e2009-01168-5PHYSICALJOURNALSPECIALTOPICSRegularArticleQuantummechanicalandmolecularmechanicalsimulationapproachesbridginglengthandtimescalesforsimulationofinterfacereactionsinrealisticenviro

2、nmentsJ.M.Knaupa,b,P.T¨olle,Ch.K¨ohler,andTh.FrauenheimBremenCenterforCompuationalMaterialsScience–BCCMS,Universit¨atBremen,AmFallturm1,28359Bremen,GermanyAbstract.Computer-assisteddesignoffunctionalmaterialsrequiresmethodsthatareabletosimultaneouslydescribethesewiththenecessaryaccuracyatthe

3、rel-evanttimeandlengthscales.Onesuchpossibilityisthecombinationofclassicalinteratomicforcefieldswithdensity-functionalbasedtight-binding(DFTB),anefficientandaccuratequantummethod.Weemploythiscombinationtostudyporoussilicondioxidefunctionalizedwithimidazole,whichisusedasanadditivetopolymerelectr

4、olytemembranes(PEM)forfuelcellsapplications.Weanalyzethewaterdensityandthedynamicsofthefunctionalgroupsatdifferenttem-peraturesbymoleculardynamicssimulation,whereaswecalculateDFTBfreeenergybarriersforprotontransportreactionswithinthefunctionalizedsurfaceatdifferentwatercontents.Combiningbothre

5、sults,amacroscopicpictureoftheprotondiffusionisdrawn.Furthermore,wesimulatetheadsorptionreactionsofdifferentcomponentsofanepoxideadhesivesystemongammaalumina,usingadirectcouplingofDFTBandclassicalmodeling.Thisyieldsdirectchemicalin-sight,howwaterandexcessprotonsattheinterfaceweakentheadhesionb

6、etweenepoxypolymersandnativelyoxidizedaluminium.1IntroductionInmanyfields,chemicalprocessesatcondensedmatterinterfacesareofgreattechnologicalinterest.Twoexamplesofsuchprocessesareprotontransportinfuelcellsandtheformationofadhesive-substrateinterfaces.Inbothcases,thechemistryinvolvesthebreakin

7、gandformationofcovalentbonds.Therefore,simulationoftheseprocessesmusttaketheelectronicstructureofthereactantsintoaccount.Thisrequiresverycomputationallyinvolvedquantummechani-calmethods.Atthesametime,thesurroundingsofthereactionsitesinfluencetheindi

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