The Pawsey Supercomputing Centre


In silico design of robust porous materials for energy and environmental applications

Hybrid porous materials have the potential to outperform other candidate materials for application in selective storage and release of clean fuels such as hydrogen or methane and in detecting and separation of toxic gases. However, choosing the right material for the operating conditions is highly time consuming and costly, thus creating significant challenges that remain a bottle-neck for the large-scale use of hybrid porous materials in industry. The project aims to address these challenges by systematically identifying the optimal materials through computational screening thereby shortening the time from discovery to practical use. This research will use a molecular-modelling based computational combinatorial approach to interrogate the structural, energetic, mechanical and hydrothermal properties and thus screen for robust hybrid porous materials for energy and environmental applications.

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