Opportunities and limitations of hydrogen storage in zeolitic clathrates

The feasibility of using zeolites, and more specifically the clathrasil subgroup, for hydrogen storage has been investigated by comparing their H2 loading rate and storage capacity to the technically required values. The uptake rate and capacity are determined by means of computational modelling for a large number of clathrasil structures. It...

Molecular hydrogen confined within nanoporous framework materials: Comparison of density functional and classical force-field descriptions

Effect of cation distribution on self-diffusion of molecular hydrogen in Na3Al3Si3O12 sodalite:?A molecular dynamics study

The diffusion of hydrogen in sodium aluminum sodalite (NaAlSi-SOD) is modeled using classical molecular dynamics, allowing for full flexibility of the host framework, in the temperature range 800–1200 K. From these simulations, the self-diffusion coefficient is determined as a function of temperature and the hydrogen uptake at low equilibrium...

Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite

In order to investigate the technical feasibility of crystalline porous silicates as hydrogen storage materials, the self-diffusion of molecular hydrogen in all-silica sodalite is modeled using large-scale classical molecular-dynamics simulations employing full lattice flexibility. In the temperature range of 700–1200 K, the diffusion...

Improvements of the recovery process of raw comp1 out of a hydrocarbon feed mixture by extraction and distillation