学科分类
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4 个结果
  • 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+.

  • 标签: 壳聚糖 金属离子 吸附 密度函数理论 基组
  • 简介:Theunifiedtheoreticalmomentexpressionsforelutionchromatographyandfrontalchromatographywhenthesorptionprocessisdescribedbyalinearmodelwerederived.Themomentexpressionsderivedbypreviousauthorscanbeobtainedfromtheseunifiedtheoreticalmomentexpressions.Inthispaper,amathematicalanalysishasbeencarriedoutsoastosetupaunifiedtheoreticalbasisforelutionandfrontalchromatography.

  • 标签: 统一理论矩表达 迎头色谱法 洗脱色谱法
  • 简介:AtheoreticalinvestigationonthepH-inducedswitchingofmixedpolyelectrolytebrusheswasperformedbyusingamoleculartheory.TheresultsindicatethattheswitchingpropertiesofmixedpolyelectrolytebrushesaredependentonthepHvalues.AtlowpH,negativelychargedchainsadoptacompactconformationonthebottomofthebrushwhilepositivelychargedchainsarehighlystretchedawayfromthesurface.AthighpHvalues,theinversetransformationtakesplace.TheroleofpHdeterminingthepolymerchainsconformationandchargebehaviorofmixedpolyelectrolytebrusheswasanalyzed.Itisfoundthatthereexistsamechanismforreducingstrongelectrostaticrepulsions:stretchingofthechains.TheH+andOH-unitsplayamoreimportantroleascounterionsofthechargedpolymersdo.ThecollapseofthepolyelectrolytechainsfordifferentpHvaluescouldbeattributedtothescreeningoftheelectrostaticinteractionsandthecounterion-mediatedattractiveinteractionalongthechains.

  • 标签: 高PH值 聚电解质 开关特性 混合电解质 复合 静电相互作用
  • 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.

  • 标签: 溶解度参数 定量构效关系 分子描述符 聚合物 SVM技术 最小二乘支持向量机