Atomistic simulations of materials can be used to understand physicochemical phenomena relevant to industry: by studying their surface or, in the case of nanoporous materials, by studying their nanopores. In particular, by means of molecular dynamics we are analyzing the effect of nanoporosities present in carbon materials in the separation of gas mixtures and in methane extraction, which are relevant for membrane design and for the oil industry, respectively. On the other hand, we have recently started to study the reactivity of Fe3O4-based nanomaterials by means of Density Functional Theory simulations. These materials have the ability to mimic the reactivity of peroxidase-like enzymes and are proposed to be used in the industry for environmental remediation, among other purposes.

 

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