Atomistic trajectories from ab-initio molecular dynamics simulations of wetted TiO2 nanoparticle

DOI10.5281/zenodo.1144128Zenodo1144128MaRDI QIDQ6701700FDOQ6701700

Dataset published at Zenodo repository.

Lorenzo Agosta, Alexander P. Lyubartsev, Erik Brandt

Publication date: 10 January 2018

Copyright license: Creative Commons Attribution 4.0 International

Description

This repositorycontains atomistic trajectories from ab-initio molecular dynamics simulations of water and TiO2 nanoparticle described in the paper: E. G. Brandt, L. Agosta and A.P.Lyubartsev, Reactive wetting properties of TiO2 nanoparticles predicted by ab initio molecular dynamics simulations, Nanoscale, 8, 13385-13398 (2016) DOI: 10.1039/c6nr02791a The trajectories are saved in the .xtc format, and initial structures with specification of atom types are given in the .pdb format. The name of each file contains brief information about the simulated system: TiO2 : composition of the nanoparticle n24 : number of TiO2 units in the nanoparticle anatase/brookite/rutile : type of crystall structure - a number 0 - 30 : number of water molecules in the simulation 2fs - the time step For more details, see the referred paper

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