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Molecular Dynamics Simulation of Gas Diffusion in B2O3 and SiC

简介：MoleculardynamicssimulationusingauniversalforcefieldhasbeenemployedtodeterminethediffusioncoefficientsofO2andNa2SO4vaporintoB2O3andSiCfrom700Kto1273K,respectively.Einsteindiffusionwasobservedina250～300pssimulation.ThediffusioncoefficientfortheO2rangefromabout9.279×10-9cm2/sforB2O3to2.275×10-10cm2/sforSiCataloadingof32moleculespersimulationbox,thatfortheNa2SO4vaporrangefromabout9.888×10-7cm2/sforB2O3to1.837×10-10cm2/sforSiCataloadingof8moleculespersimulationbox.EnvironmentpropertiesofC/SiCcompositewillbeincreasedviatheB2O3preventingthediffusionofO2andNa2SO4vaporintothepyrolyticinterphaseandcarbonfibers.
标签： MOLECULAR dynamics DIFFUSION coefficient C/SIC composite

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