Ab initio Study of Interaction of a Model Nitrile Polymer with Various Model Fuel Molecules各种燃料市场

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1、AbinitioStudyofInteractionofaModelNitrilePolymerpredictionsofthegeometriesandstabilizationenergiesofsomewithVariousModelFuelMoleculeshydrogenbondedandioniccomplexes.However,DFTpoorlyreproducesdispersioninteractionsandotherweakforces.OntheDominicR.AlfonsoandAnthonyV.Cuginiotherhand,localcorrelation

2、methodssuchasthelocalMP2(LMP2)8methodhaverecentlyemergedasalternativesforthestudyofNationalEnergyTechnologyLaboratory,Pittsburgh,PA15236,intermolecularinteractions.TheLMP2methodisvirtuallyfreefromUSAbasissetsuperpositionerror(BSSE).Inaddition,LMP2offerssignificantcomputationalsavingsoverMP2.Themet

3、hodhasbeenIntroductionappliedtostudyinteractionsbetweenavarietyofsystemssuchasTheextensiveuseofpolymericmaterialsinvariousdiverseaminoacidbackboneandsidechainanalogues.industrieshasgeneratedincreasedinterestinthestudyofpolymersAllMP2calculationswereperformedusingtheprogramparticularlyonhowtheywill

4、performinachemicalenvironment.ForGaussian98.9LMP2singlepointenergycalculationswereexample,manysyntheticpolymersareabletoswellinsuitableperformedwiththeprogramMolpro.10Fullgeometryoptimizationssolvents,thussignificantlyalteringtheirproperties.Thisoftenistheforvariouscombinationsofthemodelnitrilepol

5、ymerandfuelfirststepinadegradationprocessthatmayultimatelyleadtomoleculeswerecarriedoutattheMP2leveloftheorywiththe6-deteriorationoftheperformanceofthematerialinservice,resulting31G*basisset.Singlepointenergyevaluationsforeachcombinationinincreaseddowntimeforthesystemandcostlymaintenanceofthemodel

6、polymerandafuelmoleculeattheLMP2/cc-pVDZandprocedures.However,therearepolymerapplicationsthatrelyontheLMP2/cc-pVTZleveloftheorywerecarriedoutforgeometriespolymersabilitytobeatleastpartiallyswollenandwithoutswellingoptimizedattheMP2/6-31G*level.Calculationswerecarriedoutmanytechnologicalapplication

7、sofpolymerswouldnotbepossible.usingisobutyronitrile((CH3)2CHCN)asamodelnitrilepolymer.TheInsystemswhereflammableliquidsareemployed,thefailureofO-numberofatomsinthemodelpolymerclusterwaschosentobeasrings(usedinfue