简介:theAlternatingSegmentCrank-Nicolsonschemeforone-dimensionaldiffusionequationhasbeendevelopedin[1],andtheAlternatingBlockCrank-Nicolsonmethodfortwo-dimensionalproblemin[2].Themethodshavetheadvantagesofparallelcomputing,stabilityandgoodaccuracy.Inthispaperforthetwo-dimensionaldiffusionequation,thenetregionisdividedintobands,aspecialkindofblock.ThismethodiscalledthealternatingBandCrank-Nicolsonmethod.
简介:Thestudyonthedecaypropertiesofnewisotopeslocatedfarfromthebetastabilitylineiscurrentthefocusofnuclearphysics.ForisotopesintheregionZ>82andN<126,-emissionprevailsasradioactivedecaymodeand-spectroscopyisthemostimportanttooltoobtaininformationonthenuclearstructure.IntheheavynucleiregionwithN=124and126isotones,anintruderstate(h9=2.f7=2)8+basedontheattractiveinteractionoff7=2protonsandf5=2neutronshasbeensignificantlyobserved,whichincreasesthebindingenergyofthisconfigurationwithincreasingprotonnumber.
简介:ThepropertiesofPbn(n=2―30)clustersincludingbindingenergies,seconddifferencesinenergy,andHOMO-LUMOgaps,especiallyfragmentationenergiesandionizationpotentials,havebeenstudiedbyabinitiocalculation.ThemainfragmentationproductsofPbn+areshowntobePb+Pbn-1+forn≤14andtwosmallclusterfragmentsforlargeroneswithn>14.ThePb13+appearsfrequentlyastheproductsinthefragmentationsoflargeclusters.Also,thecalculatedionizationpotentialsoftheclustersareconsistentwiththeexperimentdata.
简介:Asoneofcandidatesforthefuelcladdingorstructurematerialusedinfourthgenerationfissionandfusiondemonstratereactor,MAXphasehasthepropertiesofbothceramicandmetal,suchashighmeltingpoint,hightemperaturestability,gooderosionresistanceandradiation-damagetolerance[1;2].Maxphaseisaseriesofceramicsofnanolamellarandhexagonalstructure.Mrepresentstransitionelement.Arepresentsthethirdorfourthmaingroupelement.XrepresentNandC.Inthedesignoflead-cooledfastreactor,itisrequiredthatthematerialshouldendurethecorrosionofliquidPb-Bialloy.Therefore,understandingoftheoxidelayersandtheirgrowthmechanismsinLBEisfundamentallyimportantforthedevelopmentofcandidatematerials.
简介:UltrasonicvelocitieshavebeenmeasuredinsinglephaseBi1.7Pb0.3Sr2CaCu2O8+xandBi1.7Pb0.3Sr2Ca2O10+xpolycrystallinesamples.Anomalouschangesofbothlongitudinalandtransversevelocitieswereobservednear200K,whichindicatesthatsomestructuralphasetransitiomightoccur.Theelasticconstantsofthesesampleshavebeendeterminedfromthemeasuredultrasonicvelocitydata,whicharemuchsmallerthanthoseofYBa2Cu3O7-yandBaTiO3,manifestingthattheinterlayercoup-lingwilldramaticallydecreasewhenthec-axesoftheunitcellsoftheseperovstite-likemultilayerceramicsincrease.ThevaluesofPoissonratio,however,ofthoseceramicsareveryclose,implyingsimilarinteratomicbondingforces.Correctedtovoid-freestate,theDebyetemperatureofthesematerialsisestirnatedas270±20k.ThetemperaturedependenceofDebyetemperaturesforthesematerialsisalsocalculatedbyusingthesamemethodandreportedforthefirsttime.
简介:U-shapedmicro-nanochannelscangeneratesignificantflowdisturbanceaswellaslocallyamplifiedelectricfield,whichgivesitselfpotentialtobemicrofluidicmixers,electrokineticpumps,andevencelllysisprocess.NumericalsimulationisutilizedinthisworktostudythehiddencharacteristicsoftheU-shapedmicro-nanochannelsystem,andtheeffectsofkeycontrollingparameters(theexternalvoltageandpressure)onthedeviceoutputmetrics(current,maximumvaluesofelectricfield,shearstressandflowvelocity)wereevaluated.Alargeportionofcurrentflowingthroughthewholesystemgoesthroughthenanochannels,ratherthanthemiddlepartofthemicrochannel,withitsvalueincreasinglinearlywiththeincreaseofvoltage.Duetothelocaliondepletionnearmicro-nanofluidicjunction,significantlyenhancedelectricfield(asmuchas15foldatV=1VandP0=0)aswellasstrongshearstress(leadingtoelectrokineticflow)isgenerated.Withincreasingexternalpressure,bothelectricfieldandshearstresscanbeincreasedinitially(duetoshorteningofdepletionregionlength),butaresuppressedeventuallyathigherpressureduetothedestructionofiondepletionlayer.Insightsgainedfromthisstudycouldbeusefulfordesigningnonlinearelectrokineticpumpsandothersystems.
简介:Modelinglog-mortalityratesonO-UtypeprocessesandforecastinglifeexpectanciesareexploredusingU.S.data.IntheclassicLee-Cartermodelofmortality,thetimetrendandtheage-specificpatternofmortalityoveragegrouparelinear,thisisnotthefeatureofmortalitmodel.Toavoidthisdisadvantage,O-Utypeprocesseswillbeusedtomodelthelog-mortalityinthispaper.Infact,thismodelisanAR(1)process,butwithanonlineartimedriftterm.BasedonthemortalitydataofAmericafromHumanMortalitydatabase(HMD),mortalityprojectionconsistentlyindicatesapreferenceformortalitywithO-UtypeprocessesoverthosewiththeclassicalLee-Cartermodel.Bymeansofthismodel,thelowboundsofmortalityratesateveryagearegiven.Therefore,lengtheningofmaximumlifeexpectanciesspanisestimatedinthispaper.
简介:TheelectronicpropertiesandtopologicalphasesofThXY(X=Pb,Au,Pt,PdandY=Sb,Bi,Sn)compoundsinthepresenceofspin–orbitcoupling,usingdensityfunctionaltheoryareinvestigated.TheThPtSncompoundisstableintheferromagneticphaseandtheotherThXYcompoundsarestableinnonmagneticphases.Bandstructuresofthesecompoundsintopologicalphases(insulatorormetal)andnormalphaseswithingeneralizedgradientapproximation(GGA)andEngel–Voskogeneralizedgradientapproximation(GGAEV)arecompared.TheThPtSn,ThPtBi,ThPtSb,ThPdBi,andThAuBicompoundshavetopologicalphasesandtheotherThXYcompoundshavenormalphases.Bandinversionstrengthsandtopologicalphasesofthesecompoundsatdifferentpressurearestudied.Itisseenthatthebandinversionstrengthsofthesecompoundsaresensitivetopressureandforeachcompoundasecond-orderpolynomialfittedonthebandinversionstrengths–pressurecurves.
简介:Threeheterobinuclearcomplexesweresynthesized,namely[Cu(oxpn)Co(L)2](ClO4)2·xH2O(L=2,2’-bipyridyl(bpy),1,10-phenanthroline(phen),and5-nitro-1,10-phenanthroline(NO2-phen)),whereoxpnrepresentsN,N’-bis(3-aminopropyl)oxam-ido.Basedon1R,elementalanalysis,conductivitymeasurementandelectronicspectra,thesecomplexeswerecharacterizedbyanextendedoxamido-bridgedstructurewithCu(Ⅱ)inaplanarenvironmentandCo(Ⅱ)inaoctahedralenvironment.ThesymmetryofthecationisveryclosetoC2v.Thecomplexeswerealsocharacterizedwithvariabletemperature(4~300K)magneticsusceptibility,andthedatawerefitforthesusceptibilityequationderivedfromspinHamilton,H=-2JS1.S2-DSx12byleastsquarestrategy.Theexchangeintegral,J,wasfoundtobe-22.36cm-1(forbpy);-15.45cm-1(forphen);-19.10cm-1(forNO2-phen),indicatingthatthereisaweakantiferromagneticspin-exchangeinteractionbetweenthemetalions.
简介:Anewdi-functionadsorbent(JN-3)waspreparedbysulfhydrylmodified.ComparingwithAmberliteXAD-4andNDA-150,theequilibriumadsorptionforphenolontheJN-3fromaqueoussolutionswastested,perfectadsorptioncapacitywasshown.Pb2+canbealsoremovedbyJN-3becauseofthechelateinteractionbetweensulfhydrylgroupsandmetalions.Thisadsorbentcouldbeusedinremovalofcombinepollutantssuchasphenoliccompoundsandheavymetalionsfromwastestreams.
简介:Usingfirst-principlescalculations,wesystematicallystudythedissociationsofO2moleculesondifferentultrathinPb(111)films.AccordingtoourpreviousworkrevealingthemolecularadsorptionprecursorstatesforO2,wefurtherexplorewhytherearetwonearlydegenerateadsorptionstatesonPb(111)ultrathinfilms,butnoprecursoradsorptionstatesexistingatallonMg(0001)andAl(111)surfaces.Thereasonisconcludedtobethedifferentsurfaceelectronicstructures.FortheO2dissociation,weconsiderboththereactionchannelsfromgas-likeandmolecularlyadsorbedO2molecules.WefindthattheenergybarrierforO2dissociationfromthemolecularadsorptionprecursorstatesisalwayssmallerthanthatfromO2gas.ThemostenergeticallyfavorabledissociationprocessisfoundtobethesameondifferentPb(111)films,andtheenergybarriersarefoundtobeinfluencedbythequantumsizeeffectsofPb(111)films.