学科分类
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2 个结果
  • 简介:Theinfluencesofsilicavolumefraction,electrolyteconcentrationandpHvalueuponthestressdependenceofelasticmodulusG′andviscousmodulusG″wereinvestigated.Theresultsshowthatthesuspensiontransformsfromaliquid-likestatetoasolid-likestatewithincreasingthevolumefractionofsilica.Suchasolid-likestatecanbetransformedbackintoaliquid-likestateundertheapplicationofalargerstress.Atthehighervolumefraction,thelargercriticalstressisrequiredtoinducethetransitionfromsolid-liketoliquid-likestate.AstheelectrolyteconcentrationdecreasesorpHvalueincreases,theinter-particleforceincreases,whichcausesthestatetransitiontooccuratahigherstress.

  • 标签: 状态转移 固态 液态 二氧化硅 悬浮液 电解液浓度
  • 简介:Hartree-Fock-Roothaan(HFR)calculationsforgroundstatesofsomeatoms,i.e.He,Be,Ne,Ar,andKrhavebeenperformedusingminimalbasissetsofSlatertypeorbitals(STOs)withintegerandnonintegerprincipalquantumnumbers(integern-STOsandnonintegern-STOs).Theobtainedtotalenergiesfortheseatomsusingminimalbasissetsofintegern-STOsareingoodagreementwiththoseinthepreviousliterature.Ontheotherhand,forthecaseofminimalbasissetsofnonintegern-STOs,althoughthecalculatedtotalenergiesoftheseatomsagreewellwiththeresultsinliterature,somestrikingresultshavebeenobtainedforatomsArandKr.OurcomputationalresuitsfortheenergiesofatomsArandKrareslightlybetterthanthoseinliterature,byamountof0.00222and0.000054a.u.,respectively.TheimprovementintheenergiesofatomsArandKrmayresultfromtheefficientcalculationsofone-centertwo-electronintegralsovernonintegern-STOs.Forsomeatomicionsintheirgroundstate,HFRcalculationshavebeencarriedoutusingminimalbasissetsofnonintegern-STOs.Theobtainedtotalenergiesfortheseatomicionsaresubstantiallylowerthanthoseavailableinliterature.

  • 标签: 哈里特-福克法 分子轨道 原子 量子化学 量子力学计算