Molecular dynamics simulation of a watermetal interface Chemical Physics Letters

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1、Volume123,number3CHEMICALPHYSICSLETTERS10January1986MOLECULARDYNAMICSSIMULATIONOFAWATER/METALINTERFACEE.SPOHRandK.HEINZINGERMax-Planck-InstltutftirChemie(Otto-Hahn-Institut),D-6500Marnt,FederalRepubhcofGermanyReceived1October1985Firstresultsofamoleculardynamicsstudyofawater/metalinterface,lasting3.

2、3psatanaveragetemperatureof294K,arereported.Thebasicperiodicboxcontains216watermoleculesandacrystalslabof550platinumatomswith(NO)surfaceplanes.AcombinationofaLennard-JonespotentialbetweencentersofmassandaCoulombpotentialarisingfromdielectricinteractionsofthewaterchargedistributionwtththemetalisempl

3、oyedforthewater-wallinteraction,theST2modelforthewater-water,andanearest-neighbourharmonicpotentialfortheplatinum-platinuminteractions.Considerableadsorptionattheinterfacetogetherwithadrasticchangeofthewaterstructureisobserved.1.Introductioninafirstapproximation.Thewallmodeltreatsthemetalasapolariz

4、ablesinglecrystalandisdescribedRecentcomputersimulationstudiesofliquidindetailinsection2.Insection3thedensityprofileswaterhavefocusedonthebehaviourofanisotropicofoxygenandhydrogenatomsarepresentedandsystems.Bothmoleculardynamics(MD)andMontesection4discussestheeffectofthemetalwallsonCarlo(MC)simulat

5、ionsofwaterlaminae[l-7]astheoxygen-oxygenpaircorrelationfunctions.wellasMDcalculationsofasphericalwatercluster[8]andofalaminacontaininganaqueousLiIsolu-tion[9]havebeenperformed.Allauthorsused2.Themodelsystemanddetailsofthesimulationwater-wallandion-wallinteractionstokeeptheanisotropicshapeofthesyst

6、ems.Hence,withtheTherectangularbasicboxwithsidelengthsL,=exceptionoftheworkofBarabinoetal.[4],whoL,,=19.6AandL,=42.1Aisshowninfig.l.Theusedimagechargeinteractions(seebelow),theinterval-11.25

7、zl