简介:在水的答案的Co3+水和上的详细理论调查借助于模拟基于原子契约electronegativity均等方法熔化了进分子的力学(ABEEM/MM)的分子的动力学(MD)被执行了。有效Co3+离子水潜力被为离子的簇适合到abinitio结构和有约束力的精力构造了。然后离子水相互作用潜力与ABEEM-7P水模型一起在联合被用于单个Co3+(aq)答案的分子的动力学模拟,设法复制答案的许多试验性的结构、动态的性质。这里,不是仅仅共有的财产(光线的分发功能,尖分发功能和solvation精力)获得了因为在ABEEM-7P水答案的Co3+在对从试验性的方法和另外的分子的动力学模拟而且费用分布的很有趣的性质的那些的好同意,水分子的几何学,氢债券,散开系数,震动的系列被ABEEM/MM调查模型。
简介:Inthispaper,ageneralsolutionforthree-dimensionalstaticpiezothermoelasticprob-lemsofcrystalclass6mmsolidsispresented.Tnegeneralsolutioninvolvesfourpiezoelasticpotentialfunctionsandapiezothermoelasticpotentialfunction,ofwhichfourpiezoelasticpotentialfunctionsaregovernedbyweightedharmonicdifferentia[equations.ComparedwiththegeneralsolutiongivenbyAshidaetal.,inwhichsevenpotentialfunctionsareintroduced,thegeneralsolutionproposedinthepresentpaperismorerigorouslyderived.Moreover,ithasasimpleformandisconvenientforappli-cation.Asanillustrativeexample,theproblemofapyroelectrichalf-spacesubjectedtoaxisymmetricheatingisstudied.Numericalresultsofdisplacements,stresses,electricpotentialandelectricdisplace-mentsareobtainedforacadmiumselenidehalf-space.Thermallyinduceddisplacementsandstressdis-tributionarecomparedwiththoseobtainedforthesamematerialwithoutpiezoelectricandpyroelectriceffects.
简介:Zr1-xTixCo(x=0,0.1,0.2,0.3)alloyswerepreparedbyarc-meltingmethodandtheeffectofTisubstitutiononhydrogenstoragepropertieswasstudiedsystematically.Hydrogendesorptionpressure-composition-temperature(PCT)measurementswerecarriedoutusingSievert’stypevolumetricapparatusforZrCo(at473K,573Kand673K)andZr1-xTixCoalloys(at673K),respectively.ProductsafterdehydrogenationwerecharacterizedbyX-raydiffraction(XRD).Inaddition,thekineticsofZr1-xTixCohydridewasinvestigatedat473Kand673K,respectively,underhydrogenpressureof5MPa.ResultsshowedthatTisubstitutionforZrdidnotchangethecrystalstructureofZrCophase.Withtheincreaseoftemperaturefrom473Kto673K,theextentofdisproportionationforZrCoalloyincreased.WithTicontentincreasingat673K,thedesorptionequilibriumpressureofZr1-xTixCo-H2systemselevatedandthedisproportionationreactionofZr1-xTixCoalloyswasinhibitedeffectively.TisubstitutiondecreasedthekineticsrateandtheeffectivehydrogenstoragecapacityofZr1-xTixCoalloysslightly.Generallyspeaking,itwasfoundthatZr0.8Ti0.2Coalloyhadbetteranti-disproportionationpropertywithlessdecreaseofeffectivehydrogenstoragecapacitywhichwasbeneficialtotritiumapplicationintheInternationalThermonuclearExperimentalReactor(ITER).
简介:Potassiumdihydrogenphosphate(KDP)singlecrystalsaretheonlynonlinearcrystalscurrentlyusedforelectro-opticswitchesandfrequencyconvertersininertialconfinementfusionresearch,duetotheirlargedimensionandexclusivephysicalproperties.Basedonthetraditionalsolution-growthprocess,largebulkKDPcrystals,usuallywithsizesupto600×600mm2soastomakeafrequencydoublerforthefacilityrequirementloadinghighlyfluxofpowerlaser,canbegrowninstandardHolden-typecrystallizers,withoutspontaneousnucleationandvisibledefects,onetotwoordersofmagnitudefasterthanbyconventionalmethods.PurewaterandKDPrawmaterialwithafewionimpuritiessuchasFe,Cr,andAl(lessthan0.1ppm)wereused.Therapid-growthmethodincludesextremeconditionssuchastemperaturerangefrom60to35℃,overcoolingupto5℃,growthratesexceeding10mm/day,andcrystalsizeupto600mm.TheopticalparametersofKDPcrystalsweredetermined.Theopticalpropertiesofcrystalsdeterminedindicatethattheyareoffavorablequalityforapplicationinthefacility.
简介:Poly(methylmetacrylate)(PMMA)/Y0.0025Si0.025Ba0.9725(Ti(0.9)Sn0.1)O3(YBTS)composites在YBTS的不同重量比率被准备(0wt%,5wt%,10wt%和20wt%YBTS)招待以便在PMMA的电、光的性质上调查YBTS增加的效果。电的性质(阻抗,绝缘的经常的绝缘的损失和交流电导率)在频率范围被学习10kHz-1MHz并且在温度范围20鈥?0掳C。在增加YBTS的内容之上陶器,我们在在绝缘的经常的、绝缘的损失和PMMA的交流电导率的阻抗和增加观察了减小主人。我们也发现在高YBTS内容的松驰过程由于在离子的传导性的松驰。吸收系数(伪)在波长范围被决定了230鈥?在为所有YBTS-PMMAcomposites的房间温度的00nm。而且,YBTS的增加陶器高度特别在300nm下面提高PMMA主人的紫外吸收。对PMMA主人陶器的20wt%YBTS的增加减少从5eV的光精力差距到3.41eV。关联在之间电,光并且SEM结果被报导。关键词电-光-PMMA,陶器-铁电体-Composites
简介:应用ABEEMσπ/MM方法,对乙酰胆碱酯酶抑制剂Tacrine(塔克宁)与组胺转甲基酶进行了分子对接.然后对乙酰胆碱酯酶与4种乙酰胆碱酯酶抑制剂的分子对接进行了研究.在研究中将受体分子固定,配体分子可自由移动,采用半柔性对接方式.通过对4种乙酰胆碱酯酶抑制剂与乙酰胆碱酯酶结合能大小的计算,得到结合能力大小顺序依次为:Donpezil(多奈哌齐)〉Huperzine(石杉碱甲)〉Rivastigmine(利发斯的明)〉Tacrine(塔克宁).这个顺序与实验中得到的乙酰胆碱酯酶(AChE)抑制活性IC50值大小顺序相一致.为使用该方法进行抑制剂设计提供参考.
简介:Westudyelectromechanicalfieldsintheanti-planedeformationofaninfinitemediumofpiezoelectricmaterialsof6mmsymmetrywithacircularcylindricalhole.Thetheoryofelectroelasticdielectricswithelectricfieldgradientintheconstitutiverelationsisused.Specialattentionispaidtothefieldsnearthesurfaceofthehole.
简介:Ba1.0Co0.7Fe0.2Nb0.1O3-δ(BCFN)oxidewithperovskitecubicstructurewassynthesizedbysolidstatereactionmethod.CO2corrosionofBCFNmembranewasinvestigatedbyX-raydiffraction(XRD),scanningelectronmicroscopy(SEM),diffusereflectanceinfraredFouriertransformedspectroscopy(DRIFT)andX-rayabsorptionfinestructurespectroscopy(XAFS).Cobalt(Co)K-edgeabsorptionspectraofBCFNannealedinCO2revealthattheoxidationstatesofCoinallthesampleswerelargerthan+3andtheydecreasedwiththeincreaseofcalcinationtime.At800℃,1%CO2introducedintoHecouldspeedupthereductionofCocationsincomparisonwithpureHe.Inaddition,sulfateionsinthebulkofBCFNmembranepreferredtomigratetothesurfaceunderCO2calcinationandformmonoclinicBa(CO3)0.9(SO4)0.1besidesorthorhombicwitherite.Moreover,SEMresultsindicatethatthenucleationandgrowthofcarbonatesgrainsstartedatthegrainboundaryofthemembrane.