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...