The diffusion coefficients calculated using the aforementioned methodologies solely describe self-diffusion in an infinitely diluted environment. To better describe transport properties in industrial conditions, it will be necessary, in the future, to study diffusion coefficients in a higher loading environment to account for host-host interactions. Furthermore, mixture simulations can be directly conducted to obtain the so-called Onsager diffusion coefficients, which are based on the Maxwell-Stefan diffusion equation rather than Fick's equation. The calculation of such quantities requires significant computational resources, as MD simulations on mixtures at relatively high loading must be run for a sufficiently long duration to capture the diffusion regime. Therefore, applying this approach to large-scale screening is impractical, but some interesting materials can be tested to study the effects of mixtures and loading on transport properties.