molecular modeling and simulation study of the structure and dynamics of confined ionic liquids and their performance in gas separations

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1、MOLECULARMODELINGANDSIMULATIONSTUDYOFTHESTRUCTUREANDDYNAMICSOFCONFINEDIONICLIQUIDSANDTHEIRPERFORMANCEINGASSEPARATIONSADissertationSubmittedtotheGraduateSchooloftheUniversityofNotreDameinPartialFulfillmentoftheRequirementsfortheDegreeofDoctorofPhilosophybySamirBudhathokiEdwardJ.Maginn,Directo

2、rGraduatePrograminChemicalandBiomolecularEngineeringNotreDame,IndianaOctober2015ProQuestNumber:3739406AllrightsreservedINFORMATIONTOALLUSERSThequalityofthisreproductionisdependentuponthequalityofthecopysubmitted.Intheunlikelyeventthattheauthordidnotsendacompletemanuscriptandtherearemissingp

3、ages,thesewillbenoted.Also,ifmaterialhadtoberemoved,anotewillindicatethedeletion.ProQuest3739406PublishedbyProQuestLLC(2015).CopyrightoftheDissertationisheldbytheAuthor.Allrightsreserved.ThisworkisprotectedagainstunauthorizedcopyingunderTitle17,UnitedStatesCodeMicroformEdition©ProQuestLLC.P

4、roQuestLLC.789EastEisenhowerParkwayP.O.Box1346AnnArbor,MI48106-1346cCopyrightbySamirBudhathoki2015AllRightsReservedMOLECULARMODELINGANDSIMULATIONSTUDYOFTHESTRUCTUREANDDYNAMICSOFCONFINEDIONICLIQUIDSANDTHEIRPERFORMANCEINGASSEPARATIONSAbstractbySamirBudhathokiIthasbeenknownthatnanoconfinementof

5、ionicliquids(ILs)significantlyalterstheirthermodynamicandtransportproperties,andthereisalotoftechnologicalinterestinexploitingmolecularlyconfinedILs.However,therehasbeenlittleresearchonhowconfinementinduceschangesinthestructureanddynamicsofILsaswellassorptionanddiffusionbehaviorofsolutesdissolv

6、edinILs.Toourknowledge,therehavebeennoinvestigationsonthepermeability(P)definedastheproductofsolubility(S)anddiffusivity(D),andpermeabilityselectivity(βP)definedastheratioofpermeabilitiesofgasesofinterestinconfinedILs,whichareveryimportantpropertiesformaterialstobeusedforthegasseparationprocess

7、es.Inthisworkwehaveusedmoleculardynamics(MD)simulationstoinvestigatethedynamicsoftheIL1-butyl-3-methylimidazoliumbis(trifluoromethylsulfonyl)imide([Cmim]+[TfN]−)inbulkandunderconfinementingraphiteslitporesofsize422nmand5nm.Additionally,GibbsensembleMonteCa