The self-diffusion coefficient of molecular hydrogen through the all-silica microporous dodecasil 3C structure is calculated by means of molecular- dynamics (MD) calculations, allowing for full framework flexibility, in order to assess the material's feasibility as a hydrogen storage medium. The hydrogen uptake rate into dodecasil 3C is compared to that previously calculated for sodalite and it is found that the latter performs significantly better. The reason for this variation in performance is found to lie in intrinsic topological differences between each framework type. This is explicitly demonstrated by means of a simplified version of transition state theory helping to succinctly rationalize the MD data. (c) 2005 American Institute of Physics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据