Molecular simulations in microporous materials: Adsorption and separation

The adsorption of water on hydrophobic zeolites such as silicalite and on hydrophilic MOF (metal-organic framework), Cu-BTC, is completely different, as described in chapters 2 and 4. While in hydrophobic materials water adsorption isotherms are very steep and difficult to measure, both experimentally and by simulation, in hydrophilic materials...

Diffusion and adsorption of linear and branched alkanes in zeolites

Branched hydrocarbons are preferred to linear hydrocarbons as ingredients in petrol, as they enhance the fuel octane number. By catalytic isomerisation linear hydrocarbons are converted into branched hydrocarbons, then it becomes necessary to separate the mixture. A variety of zeolites may be used for this purpose, either on thermodynamics or...

Opportunities and limitations of hydrogen storage in zeolitic clathrates

The feasibility of using zeolites, and more specifically the clathrasil subgroup, for hydrogen storage has been investigated by comparing their H2 loading rate and storage capacity to the technically required values. The uptake rate and capacity are determined by means of computational modelling for a large number of clathrasil structures. It...