The Pawsey Supercomputing Centre

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Mechanisms of Adsorption in Novel Nanoporous Materials and their Characterisation

Adsorption continues to be an active area of research due to its industrial importance, not only in chemical industry but also in other fields, such as environmental pollution control and energy utilization. The design and optimisation of industrial adsorption process relies upon the theoretical understanding of observed phenomena.

Experimentally, the data is a complex function of various unqualified parameters, such as the heterogeneity of pore walls, interconnection between pores, etc, therefore, it is impossible to derive the mechanisms of various phenomena.  However, with the help of molecular simulation, the molecular origins of adsorption behaviour can be probed.

The main aim of the project is to investigate the mechanisms of adsorption behaviours in pores, develop the models for the novel nanoporous solids, and set the foundation for the correct characterization of porous materials.

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