学科分类
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1 个结果
  • 简介:Confinementcaninduceunusualbehaviorsofwater.Inspiredbythefabricationofcarbonnanotubeswithnoneircularcrosssections,weperformedmoleculardynamicssimulationstoinvestigatethemo-bilitiesofwaterconfinedincarbonnanochannelswithcircular,square,andequilateraltriangularcrosssectionsoveravarietyofdimensions.Wefindthatwaterexhibitsdisparatemobilitiesacrossdifferenttypesofchannelsbelow0.796nm^2.Notably,comparedwiththeothertwochannels,waterinequi-lateraltriangularchannelsdisplaysthegreatestmobilities.Moreover,at0.425nm^2,differentorderedstructuresarefoundinthethreechannels,andwaterinsidethesquarechannelexhibitsanextremelylowInobility.Itisalsofoundthatabove0.796nm^2,themobilitiesalongthetubeaxisofwatercon-vergetothatofthebulk.Thesephenomenaareunderstoodbyanalyzingthestructure,dynamics,andhydrogenbondingofwater.Ourworkexploresthemobilitiesofwateracrossnoncireularcarbonnanoehannels,whichmayexpandtheprospectofnoneireularnanochannelsinscientificstudiesandpracticalapplications,suchasdesalinationanddrugdelivery.

  • 标签: MOLECULAR DYNAMICS simulations mobility noncircular nanochanncl