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2、PhysicalChemistryChemicalPhysicsFreezing,meltingandstructureoficeinahydrophilicnanoporeababEmilyB.Moore,EzequieldelaLlave,KaiWelke,DamianA.ScherlisandaValeriaMolinero*Received22ndSeptember2009,Accepted28
3、thJanuary2010FirstpublishedasanAdvanceArticleontheweb26thFebruary2010DOI:10.1039/b919724aThenucleation,growth,structureandmeltingoficein3nmdiameterhydrophilicnanoporesarestudiedthroughmoleculardynamicssimulationswiththemWwatermodel.ThemeltingporetemperatureofwaterintheporewasTm=223K,51
4、Klowerthanthemeltingpointofbulkwaterinthemodelandinexcellentagreementwithexperimentaldeterminationsfor3nmsilicapores.Liquidandicecoexistinequilibriumatthemeltingpointanddowntotemperaturesaslowas180K.Liquidwaterislocatedattheinterfaceoftheporewall,increasingfromonemonolayerporeporeatthe
5、freezingtemperature,Tf=195K,totwomonolayersafewdegreesbelowTm.Crystallizationoficeintheporeoccursthroughhomogeneousnucleation.Atthefreezingtemperature,thecriticalnucleuscontainsB75to100molecules,witharadiusofgyrationsimilartotheradiusofthepore.Thecriticalnucleicontainfeaturesofbothcubi
6、candhexagonalice,althoughstackingofhexagonalandcubiclayersisnotdefineduntilthenucleireachB150molecules.Thestructureoftheconfinediceisrichinstackingfaults,inagreementwiththeinterpretationofX-rayandneutrondiffractionexperiments.Thoughthepresenceofcubiclayersistwiceasprevalentashexagonalones
7、,thecrystalsshouldnotbeconsidereddefectiveIcassequenceswithmorethanthreeadjacentcubic(orhexagonal)layersareextremelyrareintheconfinedice.1.Introductionduetotheexistenceofawaterlayerofwidthdthatisnot6crystallizedatTm,DTm=KGT/(Rd).TheGibbs–Thomson1Confinementisknowntoaffectthephasebehavior
8、ofliquids.constant,KGT,canbederivedfromclassicalthermodynamicsWaterisarguablythemoststudiedliquidinbulkandinbyaddinganinterfacialtermtothefreeenergyofeachphase.confinementduetoitsrelevanceintechnologyandthenaturalUndertheassumptionthattheliquidphasecompletelywetssciences,frombiologyto
