简介：QuantumdynamicscalculationsforthetitlereactionH(2S)+S2(X3-Σg)→SH(X2Π)+S(3P)areperformedbyusingagloballyaccuratedoublemany-bodyexpansionpotentialenergysurface[J.Phys.Chem.A1155274(2011)].TheChebyshevrealwavepacketpropagationmethodisemployedtoobtainthedynamicalinformation,suchasreactionprobability,initialstate-specifiedintegralcrosssection,andthermalrateconstant.Itisfoundnotonlythatthereisareactionthresholdnear0.7eVinbothreactionprobabilitiesandintegralcrosssectioncurves,butalsothatboththeprobabilityandcrosssectionincreasefirstlyandthendecreaseasthecollisionenergyincreases.Theexistenceoftheresonancestructureinboththeprobabilityandcrosssectioncurvesisascribedtothedeeppotentialwell.Thecalculationoftherateconstantrevealsthatthereactionoccurringonthepotentialenergysurfaceoftheground-stateHS2isslowtotakeplace.

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简介：选用aug-cc-pVTZ及aug-cc-pVQZ基组对不同H2-H2位形进行了量子化学计算,外推出了氢分子间各向异性ab-initio作用势。依据实验数据确定出氢分子相互作用的5-体模型,在全局最优算法基础上拟合出了包含电四极矩项、多体极化作用项及三体关联项等在内的氢分子间各向异性作用势。结果验证了拟合势与ab-initio势能曲线几乎重合,两者偏差落在（-1.35K,1.29K）范围内;得出的氢分子第二维里系数与实验结果一致。

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简介：Takingadvantageofthelargeγ-detectorarrayGammasphereandtherecoilmassseparatorFMA,highspinstatesin117Bawereinvestigatedthroughtherecoil-β-delayedprotondecaytaggingtechniqueviatheheavy-ioninducedfusion-evaporationreaction64Zn(58Ni,2p3n)117Ba,atabeamenergyof305MeV.Promptγraysbelongingto117Bahavebeenidentifiedfurthermore,arotationalbandhasbeenidentifiedforthefirsttimeandpresentedasbandAinFig.1.

简介：Twofamiliesofcatalysts,basedonPdnanoparticlessupportedonceramicasymmetrictubularaluminamembranes,arestudiesinthedirectsynthesisofH_2O_2.TheyarepreparedbydepositingPdintwoways:(i)reductionwithN_2H_4inanultrasonicbathand(ii)byimpregnation-deposition.Thefirstpreparationleadstolargerparticles,withaveragesizeofaround11nm,whilethesecondpreparationleadstosmallerparticles,withaveragesizearound4nm.Thecatalyticmembranesweretestedasprepared,afterthermaltreatmentinairandafterfurtherpre-reductionwithH_2inmild(100℃)conditions.SampleswerecharacterizedbyTEM,CO-chemisorptionmonitoredbyDRIFTSmethodandTPR,whilecatalytictestshavebeenperformedinasemi-batchrecirculationmembranereactor.Experimentalcatalyticresultswereanalysedusingtwokineticsmodelstoderivethereactionconstantsfortheparallelandconsecutivereactionsofthekineticnetwork.SmallerparticlesofPdshowlowerselectivityduetothehigherrateofparallelcombustion,evenifthebetterdispersionofPdandthushighermetalsurfaceareainthesampleleadtoaproductivityinH_2O_2similarorevenhigherthanthesamplewiththelargerPdparticles.IndependentlyonthepresenceofsmallerorlargerPdnanoparticles,anoxidationtreatmentleadstoasignificantenhancementintheproductivity,althoughthecatalystprogressivelyreducesduringthecatalyticprocess.Theinhibitionoftheparallelcombustionreaction(towater)inducedfromthecalcinationtreatmentremainsafterthein-situreductionoftheoxidizedPdspeciesformedduringthepre-treatment.Thisislikelyduetotheeliminationofdefectsiteswhichdissociativelyactivateoxygen,andtentativelyattributedtoPdsitesabletogivethree-andfour-foldcoordinationofCO.

简介：Theroleofpulseparametersonnanoparticlepropertyisinvestigatedself-consistentlybasedonacoupleoffluidmodelandaerosoldynamicsmodelinacapacitivelycoupledparallel-plateacetylene(C2H2)discharge.Inthismodel,themasscontinuityequation,momentumbalanceequation,andenergybalanceequationforneutralgasaretakenintoaccount.Thus,thethermophoreticforceariseswhenagastemperaturegradientexists.Thetypicalresultsofthismodelarepositiveandnegativeiondensities,electronimpactcollisionsrates,nanoparticledensity,andchargedistributions.Thesimulationisperformedfordutyratio0.4/0.7/1.0,aswellaspulsemodulationfrequencyfrom40kHzto2.7MHzforpureC2H2dischargesatapressureof500mTorr.Wefindthatthepulseparameters,especiallythedutyratio,haveagreataffectonthedissociativeattachmentcoefficientandthenegativedensity.Moreimportantly,bydecreasingthedutyratio,nanoparticlesstarttodiffusetothewall.Undertheactionofgasflow,nanoparticledensitypeakiscreatedinfrontofthepulseelectrode,wherethegastemperatureissmaller.

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简介：我们从氢的现在的泛音系列有不同电离精力Ip的分子的离子。由从氦离子和氢比较再结合矩阵元素分子的离子，我们证实在高顺序的泛音产生的干扰效果从再结合干扰发源。在仅仅当准确连续统wavefunction被使用时，o=Ek+Ip举行的1D表演的再结合矩阵元素上的数字研究，和在泛音系列的极值的职务能精确地被预言。我们证明在泛音系列的极值的职务被围住再结合干扰的潜在的依赖主要影响。[从作者抽象]

简介：ThenewH.264videocodingstandardachievessignificantlyhighercompressionperformancethanMPEG-2.AstheMPEG-2ispopularindigitalTV,DVD,etc.,bandwidthormemoryspacecanbesavedbytranscodingthosestreamsintoH.264intheseapplications.Unfortunately,thehugecomplexitykeepstranscodingfrombeingwidelyusedinpracticalapplications.Thispaperproposesanefficienttranscodingarchitecturewithasmartdownscalingdecoderandafastmodedecisionalgorithm.Usingtheproposedarchitecture,hugebufferingmemoryspaceissavedandthetranscodingcomplexityisreduced.Performanceoftheproposedfastmodedecisionalgorithmisvalidatedbyexperiments.

简介：Thecontrollableactivethermo-atmospherecombustor(CATAC)hasbecomeautilizableandeffectivefacilitybecauseitbenefitstheopticaldiagnosticsandmodeling.Thispaperpresentsthemodelingresearchoftheauto-ignitionandflamesoftheH2/N2(H2/CH4/N2,orH2/H2O2/N2)mixtureonaCATAC,andshowscurvesvaryingwithtemperaturesofauto-ignitiondelay,theheightofthesiteofauto-ignitionofliftedflames,andflamelift-offheight.Theresultsofauto-ignitiondelayandthelift-offheightarecomparedtheexperimentalresultstovalidatethemodel.Aturningpointcanbeseenoneachcurve,identifiedwithcriteriontemperature.Itcanbeconcludedthatwhentheco-flowtemperatureishigherthanthecriteriontemperature,theauto-ignitionandliftedflameofthemixturearenotstable.Conversely,belowthecriteriontemperature,themixturewillauto-igniteinastablefashion.Stabilizationmechanismsofauto-ignitionandliftedflamesareanalyzedintermsofthecriteriontemperature.

简介：ThreeseriesofCeO2/CuOsampleswerepreparedbyimpregnationmethodandcharacterizedbyXRD,N2adsorption-desorption,temperatureprogrammedreduction(TPR),XPSandTEMtechniques.IncomparisonwiththesamplespreparedwithCuOasinitialsupport,thesampleswithCu(OH)2asinitialsupporthavehigherreducibilitiesandsmallerrelativeTPRpeakareas,andalsolargerspecificsurfaceareasatcalcinationtemperaturesof400℃–600℃.Asaresult,Cu(OH)2isbetterthanCuOasinitialsupportforpreferentialoxidationofCOinexcessH2(CO-PROX).Thebestcatalyticperformancewasachievedonthesamplecalcinedat600℃andwithanatomicratioofCe/Cuat40%.XPSanalysesindicatethatmoreinterfacelinkagesCe-O-Cucouldbeformedwhenitwascalcinedat600℃.AndtheatomicratioofCe/Cuat40%ledtoaproperreducibilityforthesampleasillustratedbytheTPRmeasurements.

简介：在未采取预电离措施的情况下，研究了纯sf6气体及sf6/h29sf6/c2h6两种混合气体激光介质脉冲放电特性。实验结果表明，无预电离时SF68其混合气体介质可以实现自引发体放电，气体介质体放电维持电压主要由SF,;含量决定，C2H6具有抑制电弧的作用，可以有效延长体放电维持时间。分析认为，sf66体高折合场强E/P导致的放电通道电流密度受限和高电负度■引起的放电通道中负离子分解产生二次电子，是介质实现自引发体放电的重要机理。

简介：AnewlayeredCu-basedoxychalcogenideBa3Fe2O5Cu2S2hasbeensynthesizedanditsmagneticandelectronicpropertieswererevealed.Ba3Fe2O5Cu2S2isbuiltupbyalternativelystacking[Cu2S2]2-layersandironperovskiteoxide[（FeO2）（BaO）（FeO2）]2-layersalongthecaxisthatareseparatedbybariumionswithFe3+fivefoldcoordinatedbyasquare-pyramidalarrangementofoxygen.Fromthebondvalencearguments,weinferredthatinlayeredCuCh-based（Ch=S,Se,Te）compoundsthe+3cationinperovskiteoxidesheetprefersasquarepyramidalsite,whilethelowervalencecationprefersthesquareplanarsites.Thestudiesonsusceptibility,transport,andopticalreflectivityindicatethatBa3Fe2O5Cu2S2isanantiferromagneticsemiconductorwithaNe′eltemperatureof121Kandanopticalbandgapof1.03eV.Themeasurementofheatcapacityfrom10Ktoroomtemperatureshowsnoanomalyat121K.TheDebyetemperatureisdeterminedtobe113K.TheoreticalcalculationsindicatethattheconductionbandminimumispredominantlycontributedbyO2pand3dstatesofFeionsthatantiferromagneticallyarrangedinFeO2layers.TheFe3dstatesarelocatedatlowerenergyandresultinanarrowbandgapincomparisonwiththatoftheisostructuralSr3Sc2O5Cu2S2.

简介：TheAlkalineThermalTreatment（ATT）ofbiomassisoneofthefewbiomassconversionprocessesthathasapotentialforBECCS（bio-energywithcarboncaptureandstorage）.Combiningin-situcarboncapturewithcreatesacarbon-neutralprocessthathasthepotentialtobecarbon-negative.Thisstudyhasshownthattheconversionofcellulosetosuppressedcanbeachievedthroughthereformingofgaseousintermediatesinafixedbedof10%Ni/ZrO2.Reformingoccursatlowtemperatures≤773K,whichcouldallowforimprovedsustainability.

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简介：PhotocatalyticH2productionhasemergedasoneofthemostcleanandpromisingrenewableenergysources.InspiteoftheeffortstoobtainefficientphotocatalystsabletoproduceH2fromSunlightandwater,thereisstilltheneedtopreparecheaperandenvironmentalfriendlierphotocatalysts.Phosphatebasedmaterialscouldbegoodcandidatestofulfilltheserequirements.InthismanuscriptwehavepreparedasetofmixedTi3+/Ti4+valence,open-frameworktitaniumphosphates（of-TiPO4）andmixedtitaniumoxide/phosphatederivatives（cr-TiP）,correlatingtheirstructureandcompositionwiththephotocatalyticactivityforH2production.Wedeterminedthatmixedtitaniumoxide/phosphatecrystallinephasesproducedenhancedH2evolutionunderSunsimulatedlightirradiationthanmixedTi3+/Ti4+valence,open-frameworktitaniumphosphatesandtitaniumoxidephases.