简介：TheinteractionsbetweenmetalionssuchasZn2+,Pb2+,Mn2+,Hg2+,Cd2+,Ni2+andchitosanhavebeeninvestigatedusingthemodelclustermodelmethodanddensityfunctionalmethod.FulloptimizationandfrequencyanalysisofallclustermodelshavebeenperformedemployingB3LYPhybridmethodat3-21Gbasissetlevelexceptmetalionswhichwereinvokedtouseeffectivecorepotential(ECP)method.Theenergychanges,andthemainstructuralparametershavebeenobtainedduringthetheoreticalstudyoftheadsorptionofmetalionsonthechitosan.Thecalculationsshowedthatthecoordinationmodesofmetalionswithchitosanmodelsweredifferent,thegeometriesofMn2+,Zn2+,Cd2+,Hg2+,Pb2+ionscoordinatedwithtwonitrogenatomsandtwooxygenatomsweredistortedtetrahedral,whilethesquareplanarstructureofNi2+coordinatedtwonitrogenatomsandtwooxygenatomswasobserved.Theheatofreactionbetweensixmetalionsandchitosanmodelsshowedtheorder:Mn2+＞Ni2+＞Zn2+＞Pb2+＞Hg2+＞Cd2+,thissuggestedthatthecoordinationstrengthofMn2+＞Ni2+＞Zn2+＞Pb2+＞Hg2+＞Cd2+.

简介：Theunifiedtheoreticalmomentexpressionsforelutionchromatographyandfrontalchromatographywhenthesorptionprocessisdescribedbyalinearmodelwerederived.Themomentexpressionsderivedbypreviousauthorscanbeobtainedfromtheseunifiedtheoreticalmomentexpressions.Inthispaper,amathematicalanalysishasbeencarriedoutsoastosetupaunifiedtheoreticalbasisforelutionandfrontalchromatography.

简介：AtheoreticalinvestigationonthepH-inducedswitchingofmixedpolyelectrolytebrusheswasperformedbyusingamoleculartheory.TheresultsindicatethattheswitchingpropertiesofmixedpolyelectrolytebrushesaredependentonthepHvalues.AtlowpH,negativelychargedchainsadoptacompactconformationonthebottomofthebrushwhilepositivelychargedchainsarehighlystretchedawayfromthesurface.AthighpHvalues,theinversetransformationtakesplace.TheroleofpHdeterminingthepolymerchainsconformationandchargebehaviorofmixedpolyelectrolytebrusheswasanalyzed.Itisfoundthatthereexistsamechanismforreducingstrongelectrostaticrepulsions:stretchingofthechains.TheH+andOH-unitsplayamoreimportantroleascounterionsofthechargedpolymersdo.ThecollapseofthepolyelectrolytechainsfordifferentpHvaluescouldbeattributedtothescreeningoftheelectrostaticinteractionsandthecounterion-mediatedattractiveinteractionalongthechains.

简介：Inthiswork,somechemometricsmethodsareappliedforthemodelingandpredictionoftheHildebrandsolubilityparameterofsomepolymers.Ageneticalgorithm(GA)methodisdesignedfortheselectionofvariablestoconstructtwomodelsusingthemultiplelinearregression(MLR)andleastsquare-supportvectormachine(LS-SVM)methodsinordertopredicttheHildebrandsolubilityparameter.TheMLRmethodisusedtobuildalinearrelationshipbetweenthemoleculardescriptorsandtheHildebrandsolubilityparameterforthesecompounds.ThentheLS-SVMmethodisutilizedtoconstructthenon-linearquantitativestructure-activityrelationship(QSAR)models.TheresultsobtainedusingtheLS-SVMmethodarethencomparedwiththoseobtainedfortheMLRmethod;itwasrevealedthattheLS-SVMmodelwasmuchbetterthantheMLRone.Theroot-mean-squareerrorsofthetrainingsetandthetestsetfortheLS-SVMmodelwere0.2912and0.2427,andthecorrelationcoefficientswere0.9662and0.9518,respectively.ThispaperprovidesanewandeffectivemethodforpredictingtheHildebrandsolubilityparameterforsomepolymers,andalsorevealsthattheLS-SVMmethodcanbeusedasapowerfulchemometricstoolforthequantitativestructure-propertyrelationship(QSPR)studies.