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HMXDMF溶剂化物结构和分子间相互作用的理论研究(英文).docx

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HMXDMF溶剂化物结构和分子间相互作用的理论研究(英文) TheoreticalStudiesontheStructureandMolecularInteractionsofHMXDMFSolvates Introduction: HMX(Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)isahigh-energymaterialextensivelyusedinmilitaryapplicationsforitshighexplosiveperformance.Itssolubilitycanbeimprovedbyformingsolvateswithvarioussolvents,oneofwhichisDMF(dimethylformamide).HMXDMFsolvateshavebeenstudiedexperimentally,buttheirmolecularinteractionsandstructuraldetailsarenotcompletelyunderstood.Here,wepresentatheoreticalstudyofHMXDMFsolvatestogaininsightsintotheirstructuresandmolecularinteractions. Methodology: WeperformedmoleculardynamicssimulationsusingGROMACSsoftwaretostudytheHMXDMFsolvationprocess.TheinitialsystemincludedoneHMXmoleculeandvariousDMFmolecules.TheforcefieldparametersforHMXwereobtainedfromtheliterature,andthoseforDMFweregeneratedusingtheSwissParamserver.Thesystemwasequilibratedfor500psat298Kand1atmpressure.Productionrunswerecarriedoutfor5ns,andthetrajectorieswereanalyzedusingVMDandGROMACStools. ResultsandDiscussion: WeobservedthattheHMXmoleculeformsstablesolvateswithDMFmolecules.Initially,theHMXmoleculeinteractswithoneDMFmoleculethroughhydrogenbondingbetweenthenitrogroupsofHMXandtheamidegroupofDMF.ThesolvationshellaroundHMXgraduallygrowsasmoreDMFmoleculesareaddedtothesystem.TheHMXDMFsolvateisstabilizedbyseveralintermolecularinteractions,includinghydrogenbonding,vanderWaalsforces,andelectrostaticinteractions. Wecalculatedtheradialdistributionfunctions(RDFs)oftheHMXDMFsolvatetoanalyzethenatureoftheintermolecularinteractions.TheRDFsshowedthatthehydrogen-bondinginteractionsbetweenHMXandDMFaredominantinthefirstcoordinationshell.TheRDFsalsorevealedthepresenceofweakvanderWaalsandelectrostaticinteractionsbetweenHMXandDMF,aswellasamongtheDMFmoleculesinthesolvationshell. WefurtheranalyzedthespatialdistributionofthesolvatemoleculesaroundHMXusingtheVoronoitessellationmethod.TheanalysisrevealedthattheDMFmoleculesformacage-likestructurearoundHMX,withtheamidegroupofDMForientedtowardsth