Ab-Initio Molecular Dynamics Trajectories Of Fully Hydrated Tio2 Surfaces

This data set contains trajectories of ab-initio molecular dynamics simulations of TiO2 surfaces in water described in the paper: L.Agosta, E.G.Brandt and A.P.Lyubartsev "Diffusion and reaction pathways of water near fully hydrated TiO2 surfaces from ab initio molecular dynamics", J.Chem.Phys., 147, 024704 (2107) doi: http://dx.doi.org/10.1063/1.4991381 Trajectories of 6 fully hydrated TiO2 surfaces are stored under respective names. Each trajectory file contains 50 ps of simulation with frames saved every 0.0005 ps. Format: PDB, gzipped.

Related Organizations

Stockholm University
Sweden

Keywords

ab-initio molecular dynamics, hydrated TiO2 surface, water reactivity

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