Kinetic Monte Carlo Modelling to Study Diffusion in Zeolite Understanding the Impact of Dual Site Isotherm on the Loading Dependence of n-Hexane and n-Heptane Diffusivities in MFI Zeolite, as Revealed by QENS Experiments

Kinetic Monte Carlo Modelling to Study Diffusion in Zeolite: Understanding the Impact of Dual Site Isotherm on the Loading Dependence of n-Hexane and n-Heptane Diffusivities in MFI Zeolite, as Revealed by QENS Experiments - This study concerns the diffusion of single-component molecules in zeolites, characterised by an isotherm represented by a dual-site Langmuir model with a point of infection. The systems investigated are n-hexane and n-heptane in MFI zeolite at 300 K. Experiments conducted using the Quasi-Elastic Neutron Scattering (QENS) technique have demonstrated that this inflection. has an impact on the loading dependence of the transport D-t and corrected D-C diffusion coefficients of these systems. The results of these experiments are described here. A Kinetic Monte Carlo study is then. conducted, showing how the energy levels of the molecule adsorption sites in a zeolite affect the loading dependence of the diffusion. coefficients of these molecules.