| Hydrogen and isotopes are small and light, so it has a strong permeability. Therefore, it is very strict with barrier material. However, the existing protective gloves and protective clothing's effect is not particularly desirable. So, there is a great significance to study the mechanism of penetration on the development of high performance barrier materials.In this paper, Molecular dynamics?MD? and grand canonical Monte Carlo?GCMC? method were used to study the penetration of hydrogen and hydrogen isotopes in BIIR/CeO2. We get the solubility coefficient, the figure distribution of nonbond energies and the figure of density field by using the Sorption module of Materials studio. The free volumes and their distributions in BIIR/CeO2 models were obtained using the Atom Volumes&Surfaces tool. With the Forcite module, we simulated the diffusion coefficient of H2, D2, T2 in BIIR/CeO2 composite materials. We find that the solubility coefficients of H2, D2, T2 were close in same material, the Permeability coefficient of BIIR/CeO2 is lower than BIIR?bromobutyl rubber? when the cerium oxide content is 7.2%. The trajectories of penetrant molecules diffusing in BIIR/CeO2 model with a “hopping diffusion” behavior.Using Gemini quaternary ammonium to modified the cerium oxide powder. Then, put it into the brominated butyl rubber latex to prepare rubber sheet. After the test of mechanical properties, hydrogen permeation rate and SEM, we find that rubber sheet which contains 3% CeO2 have the best mechanical properties and the lowest permeability coefficients.(1.08×10-13cm3?SPT? cm/cm2?s?Pa)In this paper, the penetration behavior of hydrogen and isotope in composite materials is studied by the method of "computational simulation and experiment". The experimental results and simulation results match better. It is better to explain the differences in the transmission of molecules in BIIR/CeO2 and BIIR from the microscopic point of view. |
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