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1、ResearchontheStructureandDiffusionofWaterMoleculesinDifferentCarbonNanotubes(CNT)AbstractComputersimulationtechnologyisakindofnewscienceandtechnologyinvolvingagreatmanysubjects,whichhasbeendevelopedintothethirdlargestscientificresearchtechnologywhilethe
2、othertwoarethetheoreticalresearchandexperimentaldiscovery.Moleculardynamicssimulationisformedjustbasedontherapiddevelopmentofcomputersimulationtechnology.Itcanprovidealargenumberofreliabledataforexperimentalandtheoreticalstudyandmakesupthedeficiencyofth
3、eexperimentandtheorytomakescientificresearchpersonnelmastertheworld!sadvancedresearchtechniques.Onbaseofthemoleculardynamicssimulationtechnologyandthecharacteristicofcarbonnanotube,mainly,thispaperstudiedthestructureanddiffusionofwatermoleculesindiffere
4、ntcarbonnanotubesatdifferenttemperatures,suchas150K,300Kand450K・Throughchangingthediameterandtemperature,wehavesimulatedthestructureofwatermoleculesincarbonnanotubeswithdifferentdiametersatdifferenttemperaturesandcalculateditsrelateddiffusioncoefficient
5、.Inthisarticle,wchaveadoptedthearmchaircarbonnanotubeandtherigidSPCpotentialenergymodelofwatermolecular.Inoursimulation,wefoundthatthewatermoleculesin(8,8)carbonnanotubeswillformregularquadranglesatthetemperatureof300K.Whenthetemperatureis150K,watermole
6、culesarcnotregularlystructuredandthearrayedorderislower.However,atthetemperatureof150Kand300K,thestructuresofwatermoleculesin(9,9),(10,10),(11.11)carbonnanotubesarcnotregular,andwiththeincreaseoftemperature,theirarrayedorderwillalsoreduce.Withtheincreas
7、eofcarbonnanotubesdiameter,correspondingpeakvalueofradialdistributionfunctionincreasesgradually,butitspositionofwavepeakisalmostsame・Therefore,whenthediameterofcarbonnanotubesincreases,thedistributionlocationofthewatermoleculeswillbemorerandom,thatistos
8、ay,thelimitedeffectofwatermoleculeswillabate,andatthistimemostofthewatermoleculeswilldistributenearthewallofcarbonnanotubes.Atthesametemperature,thediffusioncoefficientofwatermoleculeswillincreasewiththeenlargementoftheirdiameter
