Molecular Modelling based design of ligand shells to functionalize magnetic nanoparticles for the removal of heavy metal pollutants from water.

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This project aims at designing tailor-made functionalization of magnetite nanoparticles to bind heavy metal ions and related organometallic compounds by means of molecular modelling and simulation. While at this stage reflecting a pure theory project, we aim at developing a model-based search strategy for identifying suitable constituents and structures as guides to syntheses. In cooperation with experimental partners, this shall finally enable water cleaning from heavy metals by magnetic extraction. To achieve this, we build on a recently established concept for the removal of oil pollution from water that takes use of super-paramagnetic nanoparticles functionalized by self-assembled monolayers (SAMs) of n-alkyl phosphonic acids. While the association of hydrocarbons to the alkyl chains of such SAMs is driven by a simple hydrophobic segregation mechanism, well-chosen SAMs of tailor-made chelating residues are needed for efficiently binding and removing heavy metal pollutants from water. This calls for in-depth understanding of molecular recognition and the tuning of structural motifs – which shall both be achieved from molecular simulations.