A new contact model for the discrete element method simulation of TiO 2 nanoparticle films under mechanical load

Jens Laube, Valentin Baric, Samir Salameh, Lutz Mädler, Lucio Colombi Ciacchi

Research output: Contribution to journalArticleScientificpeer-review

8 Citations (Scopus)

Abstract

We develop a novel coarse-grained contact model for Discrete Element Method simulations of TiO 2 nanoparticle films subjected to mechanical stress. All model elements and parameters are derived in a self-consistent and physically sound way from all-atom Molecular Dynamics simulations of interacting particles and surfaces. In particular, the nature of atomic-scale friction and dissipation effects is taken into account by explicit modelling of the surface features and water adsorbate layers that strongly mediate the particle-particle interactions. The quantitative accuracy of the coarse-grained model is validated against all-atom simulations of TiO 2 nanoparticle agglomerates under tensile stress. Moreover, its predictive power is demonstrated with calculations of force-displacement curves of entire nanoparticle films probed with force spectroscopy. The simulation results are compared with Atomic Force Microscopy and Transmission Electron Microscopy experiments.

Original languageEnglish
Article number28
JournalGranular Matter
Volume20
Issue number2
DOIs
Publication statusPublished - 2018

Keywords

  • AFM force spectroscopy
  • Flame spray pyrolysis
  • Multiscale modelling
  • Nanoparticle agglomerates

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