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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.

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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：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：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.

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

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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：合成了氰根桥联配合物Co[Fe(CN)5NO].5H2O,使用元素分析、热重分析、红外光谱、XRD对配合物进行了表征。红外光谱显示金属离子通过氰根桥联即FeII-CN-NiII传递磁相互作用,是属于桥式氰根配体的CN伸缩振动,而粉末XRD衍射图表明此化合物为面心立方体结构(FCC),空间群为Fm3m(225),晶格常数a=10.2856。通过对该配合物的直流变温磁化率和交流磁化率测定表明金属离子通过氰根传递弱反铁磁作用,根据Curie-Weiss定律,拟合数据获得居里常数C=1.55cm3·K/mol,顺磁居里温度θ=-1.87K。

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

简介：分子的动态模拟被执行在交流上调查事件精力的效果:从C和H的H电影生长原子流动。我们的模拟证明在低事件精力(1eV)的电影生长被H和C原子的吸附统治。在中等事件精力(10和20eV)，有在表面吸附的H原子的事件H原子的抽象反应变得重要。在高事件精力(30和40eV)，交流:H电影生长是一个二拍子的圆舞过程：一个人是吸附和C原子的浅培植，并且其它是H原子的深培植。[从作者抽象]

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