季铵盐类离子液体结构及动力学性质的理论模拟分析-theoretical simulation analysis of the structure and kinetic properties of quaternary ammonium salt ionic liquids.docxVIP

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季铵盐类离子液体结构及动力学性质的理论模拟分析-theoretical simulation analysis of the structure and kinetic properties of quaternary ammonium salt ionic liquids.docx

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季铵盐类离子液体结构及动力学性质的理论模拟分析-theoretical simulation analysis of the structure and kinetic properties of quaternary ammonium salt ionic liquids

AbstractInrecentyears,ionicliquids(ILs)haveattractedmoreandmoreattentioninchemicalresearchbecauseofitsuniqueandcontrollablephysicalandchemicalproperties.Generallyspeaking,itcanbedividedintotheproticionicliquidsandtheaproticionicliquids.Amongthem,sincetheformationofthreedimensionalhydrogenbondingnetworkstructurewhichissimilartothatofwater,theproticionicliquidshaveabroadapplicationprospectinthefieldofbiologyandmedicine.Despitethecurrentexperimentalstudyfortheresearchandapplicationoftheproticionicliquidshasmadecertainprogress,thecomparativelyunsophisticatedresearchofbasistheoryseriouslyhindersthefurtherexperimentalresearch.What’smore,itisdifficulttoestablishrelationshipbetweenthemicroscopicstructureandmacroscopicpropertiesoftheproticionicliquidsjustrelyingonexperimentalstudies.Thecomputationalchemistryhasbecomeoneofthemainmethodsincurrentchemicalresearchafteryearsofdevelopment,whichcaneffectivelymakeupfortheinadequacyofexperimentalresearchformicroinformationandcloselyconnectthemicrostructureandmacropropertiesfromthemolecularlevel.Inthisarticle,weselectedmethylammoniumnitrate(methylammoniumnitrate,MAN)andethylammoniumnitrate(ethylammoniumnitrate,EAN)asourresearchobjects.Bothofthemaretypicalproticionicliquidsandhavethesimpleststructureinionicliquids,whichishelpfulforustofocusonthenatureoftheionicliquids.Thispaperadoptedthecombinationofquantumchemistryandmoleculardynamicssimulationmethodandsystematicallystudied:(1)thechangeruleofMANionicliquidclustermicrostructurewithclustersize;(2)thestructure,dynamicsandhydrogenbondingpropertiesofthebulkphaseofEANionicliquid.Ontheonehand,inthetheorystudyoftheMANclusters,weusedthesecondarysievingmethodthroughmolecularmechanicsandquantumchemistrytogetthelowenergystructuresofMANclustersfromonetonineteenionpairsrespectivelyandsummarizedthestructureevolutionruleoftheMANclusters.Withtheincreaseofclustersize,weobservedthecagestructurewhosecenterwassingleanion,twoanion,threeanion,threeanionsandsinglecationandfouranionandsinglecationinturn.Bycom