Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations

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Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations. This project seeks to incorporate non-equilibrium molecular dynamics calculations into particle scale models for adsorption kinetics. Molecular dynamics calculations will be performed for hydrocarbon molecules in small pores to obtain transport coefficients in pores of various sizes, at various bulk gas pressures and temperatures. These transport coefficients will be used in particle scale models to obtain a dynamic model, which will be utilised to interpret experimental data from the literature as well as that being obtained in our laboratory. Such first principles-based modelling has not been performed before at the particle scale, and will mitigate the empiricism in existing approaches.