Molecular Dynamic simulations based on a reactive force field (ReaxFF) have been shown to be the most appropriate method to characterize the adsorption of droplets of cysteine molecules on TiO2 rutile (110) slabs producing results in perfect agreement with experiment (XPS spectra). During the past few years the force field was trained to describe accurately titanium, titanium dioxide, all the amino acids and their interactions with different kinds of TiO2 supports, in the gas phase and in water solution.
The whole adsorption process could be effectively simulated and characterized with ReaxFF, to disclose the final composition of the amino acid droplet, its binding mode to the surface and the self-assembling forces which determined size and shape of the amino acid clusters.
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ReaxFF, metal-based substrate functionalization, hybrid materials
S. Monti, C. Li, H. Ågren, V. Carravetta, Dropping a Droplet of Cysteine Molecules on a Rutile (110) Interface: Reactive versus Nonreactive Classical Molecular Dynamics Simulations, J. Phys. Chem. C 119, 6703–6712 (2015)Key conceptsmaterials science nanoscience ReaxFF