Solubility of Small Molecules in Poly(Dimethyl Siloxane) using Test-Particle-Insertion Method，2009国际橡胶会议（6.30-7.2，伦敦，巴黎）-中国聚合物网,论文下载

Solubility of Small Molecules in Poly(Dimethyl Siloxane) using Test-Particle-Insertion Method

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Poly(Dimethyl Siloxane)

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542K

所属学科：

分子表征

来源：

2009国际橡胶会议（6.30-7.2，伦敦，巴黎）

简介：

Free-energyrelatedpropertiesforsmallmoleculesinpoly(dimethylsiloxane)(PDMS)havebeenevaluatedusingatest-particle-insertionmethodwiththeexcludedvolumemapsampling(EVMS).ThesolubilityandsolvationenergyinPDMSat298Kwerecalculatedfor16penetrantsincluding5noblegases(He,Ne,Ar,Kr,Xe),4inorganicgases(H2,O2,N2,CO2),5hydrocarbongases(CH4,C2H6,C3H8,C2H4,C3H6),waterandmethanol.TheconfigurationsofPDMScomposedof8chainsofCH3-(Si(CH3)2-O-)301-Si(CH3)3wereobtainedbythemoleculardynamicssimulationwithNPTensemble.ThesolubilitycoefficientobtainedbytheEVMSmethodwasshowedingoodagreementwiththeexperimentalvalues.Thesolvationentropyfortherespectivepenetrantswasalsoevaluatedfromthesolubilityenthalpyandtheexcesschemicalpotentialbothofwhichwerecalculatedduringthetest-particleinsertionmethod.Therelationsofthesefree-energyrelatedpropertieswiththepenetrantsizeorLenard-Jonesforceconstantsarediscussed.

作者：

M. Fukuda (Sp)

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2009-08-14 10:47:46

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