Zeolites are intriguing materials. The basic building blocks are corner sharing TO4 units,
where the T-atoms usually refer to Si, Al, or in some cases also P. These tetrahedrals can …

Quasi-elastic neutron scattering (QENS) and molecular dynamics (MD) simulations have
enabled the quantitative study of molecular motion in pure and mixed fluids sorbed in …

The dynamic properties of adsorbed molecules play a central role in reactions and
separations that take place within the cavities of zeolites and other shape-selective …

The Maxwell–Stefan (M–S) formulation is shown to be the most convenient and general way
of describing diffusion within zeolite structures. This theory goes a long way to explain the …

The concentration dependence of the self-diffusivity of short-chain linear alkanes in the
narrow window type metal–organic framework (MOF) UiO-66 (Zr) has been studied by …

Correlation effects in diffusion of CH4 and CF4 in MFI zeolite have been investigated with
the help of molecular dynamics (MD) simulations and the Maxwell− Stefan (M− S) …

Molecular dynamics simulations are used to investigate the diffusive flow of binary molecular
mixtures through single-walled carbon nanotubes. Both H-terminated and C-terminated …

We developed force fields for linear alkanes in Na and Ca-exchanged zeolites based on
periodic first-principles calculations with coupled cluster corrections. These force fields were …

Catalytic science currently has access to a range of advanced experimental methods for the
study of molecular behaviour in chemical processes. Neutron spectroscopy, however, is …

Quasi-elastic neutron scattering and pulsed field gradient NMR, in combination with
temperature-programmed desorption, were applied to study water diffusion in NaCaA …