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简介：Regardforthefuzzinessandtherandomnessinsomeacousticfields,amethodforthenumericalanalysisofthe2DacousticfieldwithFuzzy-Randomparameterswasproposedbasedontheequivalentconversionofinformationentropy.Intheproposedmethod,afuzzyrandomacousticfieldwastreatedasapurefuzzyacousticfieldorapurerandomacousticfieldbytransformingallthevariablesintofuzzyvariablesorrandomvariables.Perturbationfiniteelementmethodsforanalyzingthetwo-dimensionalacousticfuzzyandrandomfieldarededuced.Thesoundpressureresponseofa2Dacoustictubeandthe2Dacousticcavityofacarwithfuzzy-randomparameterswereanalyzedbytheproposedmethodandtheMonteCarlomethod,theresultsshowthattheproposedmethodcanbewellappliedtothenumericalanalysisofthe2Dacousticfieldwithfuzzy-randomparameters,andhasgoodprospectofengineeringapplication.

简介：WediscussthenonlinearSchrdingerequationwithvariablecoefficientsin2Dgraded-indexwaveguideswithdifferentdistributedtransversediffractionsandobtainexactbrightanddarksolitonsolutions.Basedonthesesolutions,wemainlyinvestigatethedynamicalbehaviorsofsolitonsinthreedifferentdiffractiondecreasingwaveguideswiththehyperbolic,GaussianandLogarithmicprofiles.Resultsindicatethatforthesameparameters,theamplitudeofbrightsolitonsintheLogarithmicprofileandtheamplitudeofdarksolitonsintheGaussianprofilearebiggestrespectively,andtheamplitudeinthehyperbolicprofileissmallest,whilethewidthofsolitonshastheoppositecase.

简介：FortheMonge-Amp`ereequationdetD2u=1,theauthorsfindnewauxiliarycurvaturefunctionswhichattaintheirrespectivemaximaontheboundary.Moreover,theupperboundedestimatesfortheGausscurvatureandthemeancurvatureofthelevelsetsforthesolutiontothisequationareobtained.

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简介：运用水热法合成了1个新的配合物[Ni（Phtpy）2]（CH3COO）2（化合物1）,（Phtpy=4′-苯基-2,2′∶6′,2″-三联吡啶）,并通过X-射线单晶衍射方法确定了该化合物的晶体结构.结构分析表明化合物1属于三斜晶系,P-1空间群,晶胞参数a=0.90560（8）nm,b=1.10307（9）nm,c=2.02014（15）nm,α=94.3830（10）°,β=100.9830（10）°,γ=106.3120（10）°,V=1.8831（3）nm3,Z=2,R1=0.0872,wR2=0.1831.配合物中存在3种氢键和多种π-π相互作用,使其成为一个3D配合物.

简介：采用量子化学方法研究了CH2ClO2与NO反应机理.计算结果表明,CH2ClO2＋NO反应的主导产物为CH2ClO＋NO2,CHClO＋HNO2,CHClO＋trans-HONO,CH2O＋trans-ClONO和CH2O＋cis-ClONO.其他产物由于需要跨越的能垒太高或者产物不稳定,对整个反应来讲可以忽略.

简介：AnefficientroutetoprepareL-glucoseandL-galactoseisdescribed.TheL-sugarsareachievedbyusingthestrategyofswitchingthefunctionalgroupsatC1andC5ofD-glucoseandD-mannose.TheoxidationandreductionofthesilylenoletheratC1andthelead(IV)tetraacetatemediatedoxidativedecarboxylationatC5arethekeysteps.L-GlucoseandL-galactosearepreparedinaconvenientandinexpensiveway.

简介：InthispaperweusedMOF-5andCu3(BTC)2toseparateCO2/CH4andCH4/N2mixturesunderdynamicconditions.Bothmaterialsweresynthesizedandpelletized,thusallowingforameaningfulcharacterizationinviewofprocessscale-up.ThematerialswerecharacterizedbyX-raydiffraction(XRD)andscanningelectronmicroscopy(SEM).Byperformingbreakthroughexperiments,wefoundthatCu3(BTC)2separatedCO2/CH4slightlybetterthanMOF-5.BecausethecrystalstructureofCu3(BTC)2includesunsaturatedaccessiblemetalsitesformedviadehydration,itpredominantlyinteractedwithCO2moleculesandmoreeasilycapturedthem.Conversely,MOF-5withasuitableporesizeseparatedCH4/N2moreefficientlyinourbreakthroughtest.

简介：AnovelmethodformodelingcellularmaterialsisproposedbasedonMATLABimageprocessingandsynchrotronX-raycomputedtomographyscanningtoobtainanaccuratecalculationresultofaluminumfoambasedonfiniteelementmodel.Themaximumentropyalgorithmisemployedtoobtainthebinarizationimage,andthemedianfilteringalgorithmisusedtoreducethenoiseafterbinarization.Theexternalcontourandinternalporesboundaryisextractedbythe"edge"functioninMATLAB,andthegeometricalmodelisreconstructed.Atwo-stepmeshalgorithmisadoptedtomeshthereconstructedgeometricalmodel.Accordingly,thefiniteelementmodelofaluminumfoamisestablishedbytheproposedmethodbasedonreconstructiongeometricalmodel.Thecompressionbehaviorofaluminumfoamisobtainedat25℃,100℃,200℃byABAQUS,andgoodagreementswithexperimentsareachievedbyapplyingthepresentreconstructionalgorithmandmodelingmethod.

简介：在这份报纸，用水泡功能，我们构造一个长方体元素解决第四份订单在三种尺寸的椭圆形的单个不安问题。我们证明nonconformingC0长方体元素关于不安参数一致地在精力标准收敛。[从作者抽象]

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：采用HF/DFT的混合泛函PBE0和UPBE0优化了配合物[Os（PH3）2（CN）2（N^N）]（其中N^N=2,2′-吡啶）的基态和激发态结构.在基态和激发态结构的基础上,利用含时密度泛函理论（TD-DFT）方法,结合极化连续介质（PCM）模型分别计算了它在二氯甲烷（1）、甲醇（2）、气态（3）和乙腈（4）溶液中的吸收和发射光谱.研究结果表明：优化得到的几何结构参数和相应的实验值符合得非常好.在极性较大的溶剂（2和4）中Os—P（1）和Os—C（1）键较长,Os—N（3）键较短,溶剂的极性会影响配合物的电子云分布.配合物在1-4溶剂中的最低能吸收和发射均来自分子轨道68→71的激发,该激发被指认为[d（Os）＋π（CN）＋π（N^N）→π＊（N^N）]的跃迁具有混合的MLCT/LLCT特征.配合物在1-4溶剂中的最低能吸收和发射分别在471,410,488和445nm以及598,536,634和545nm,表明随着溶剂极性的逐渐增大（3〈1〈4〈2）,最低能吸收和发射发生明显的蓝移.这显示出通过改变溶剂极性可以调节配合物的发光颜色.

简介：利用水热方法制备了一个新的过渡金属镉配合物[Cd（1，3-BDC）（L）（H2O）2]·H2O（1，3-H2BDC=间苯二甲酸，L=2-（3-吡啶基）-1H-苯并咪唑），并通过元素分析、红外光谱和X-射线单晶衍射方法确定了该配合物的晶体结构．结构分析表明该配合物属于单斜晶系，P21／c空间群，晶胞参数a=1．01641（6）nm，b=2．08842（12）nm，C=1．00l38（6）nm，β=106．3360（10）°，V=2．0398（2）nm3，Z=4，R1=0．0207，wR2=0．494．配合物中CdⅡ“离子与L配体的1个吡啶N原子、1，3-BDC的4个氧原子和2个配位水的O原子配位，形成七配位的扭曲十面体结构．配体1，3-BDC的桥连相邻的CdⅡ离子形成一维聚合物链，相邻链间通过氢键和π…π作用形成三维超分子网络，并对该配合物的热稳定性和荧光性质进行了研究．

简介：Inatwocomponentfermionsystem,themismatchedFermisurfacespreventtheformationofCooperpairsbetweenthetwospicesneartheiraverageFermisurface.Ourpreviouswork[1]hasshownthattheangledependenceofthenons-wavepairinggapcanreducetheeffectofthedifferenceμbetweentheFermisurfacesoftwospicesinasymmetricnuclearmatter.Ontheotherhand,intheheavyfermionsuperconductors,suchasCeCoIn5pressuredCeRhIn5NpPd5Al2andTl-basedcuprates,mayhaveacoupleofcommonfeatures,forexample,thed-wavepairingandastrongparamagneticeffect(thedifferenceofthetwoFermisurfacesμ).Therefore,theangledependenceofthepairinggapmayhavesignificantinfluenceinthesesystems.

简介：沙粒病毒（Arenaviruses）遍布全球,其中的拉沙热病毒可引起致命的拉沙热.通过应用比较分子场分析（CoMFA）和比较相似性指数分析法（CoMSIA）对47个广谱沙粒病毒抑制剂进行了三维定量构效关系（3D-QSAR）分析.使用立体场、静电场、疏水场和氢键受体场组合获得最优模型CoMSIA的统计结果为Q2=0.518,R2ncv=0.972,R2pre=0.911,说明该模型的可靠性和较好预测能力.此外,模型等势线图直观地解释了分子结构与其活性的关系,为进一步设计新型高效的沙粒病毒抑制剂提供了理论依据.

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简介：利用MP2和mPWPW91方法,在6-311G＊＊和6-311＋＋G＊＊基组水平上研究了RDX分别与硝基、氨基和迭氮基取代的氮杂杯[2]-间-芳烃[2]三嗪和氮杂杯[2]-对-芳烃[2]三嗪形成的分子间氢键相互作用,并借助自然键轨道（NBO）和分子中的原子（AIM）理论揭示了氢键的本质.结果表明,氮杂杯[2]-间-芳烃[2]三嗪复合物中氢键主要发生在RDX与三嗪环及其取代基之间;氮杂杯[2]-对-芳烃[2]三嗪复合物中氢键主要发生在RDX与杯芳烃环及其取代基之间.分子间相互作用能在-18.82--40.62kJ/mol之间;经基组叠加误差（BSSE）校正后,相互作用能顺序为e〉f≈b〉a〉c〉d和e′〉b′〉f′〉a′〉d′〉c′.两类复合物中,氨基取代的复合物分子间氢键强于硝基或叠氮基复合物分子间氢键,氨基氮杂杯[2]-对-芳烃[2]三嗪与RDX形成的氢键最强,有望作为降低火炸药感度、进行火炸药废水处理的候选物.为获得稳定性较强的RDX-氨基氮杂杯芳烃超分子炸药,应该选取介电常数较大的溶剂.

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.