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Simulating Adsorption in Microporous materials
The ability of microporous materials to admit molecules into their inner cavities has led to many applications in the area of gas adsorption and separation. Using computational chemistry methods, including the Monte Carlo method, we able to simulate the adsorption behaviour of these materials under different conditions of temperature and pressure. Our interest is in the adsorption of polar and polarisable molecules into heterogeneous sorbents, e.g. zeolites containing metal ions, where there is strong binding at specific sites in the adsorbing material. These adsorbents are increasingly important as they may be able to selectively adsorb carbon dioxide, as well as other environmentally harmful molecules, from mixed gas streams. In addition they present a challenge to existing computational methods. We are now also looking at adsorption within flexible Metal Organic framework materials (MOFs) which hold the possibility of low-mass storage materials.
1 Researchers
  • Dept of Chemistry
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Status: Active
University College London - Gower Street - London - WC1E 6BT Tel:+44 (0)20 7679 2000

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