Ab-Initio Molecular Dynamics Trajectories of Fully Hydrated TiO2 Surfaces

50 picoseconds of simulation data per trajectory, with frames saved every 0.0005 picoseconds. This dataset contains trajectories from ab-initio molecular dynamics simulations of TiO2 surfaces in water, as described in a 2017 Journal of Chemical Physics paper. The data was produced by Lorenzo Agosta of Stockholm University.

Use Cases

• Analyzing water diffusion pathways near TiO2 surfaces based on the simulation trajectories.
• Studying reaction mechanisms at hydrated TiO2 interfaces based on the ab-initio molecular dynamics data.
• Validating or training classical force fields for TiO2-water systems based on the high-fidelity simulation trajectories.

Strengths

• Each trajectory file contains 50 picoseconds of simulation data.
• Frames are saved at a high temporal resolution of 0.0005 picoseconds.
• Data is associated with a peer-reviewed publication in the Journal of Chemical Physics.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

Stockholm University

Collection Method

Generated via ab-initio molecular dynamics simulations.