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

Journal article (2018)

Authors

Jens Laube University of Bremen
Valentin Baric University of Bremen
S. Salameh ChemE/Product and Process Engineering - AS , University of Bremen
Lutz Mädler University of Bremen
Lucio Colombi Ciacchi University of Bremen
Research Group
ChemE/Product and Process Engineering (AS) (TU Delft)
Multiscale modelling AFM force spectroscopy Flame spray pyrolysis Nanoparticle agglomerates
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Published Date

2018

Language

English

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Faculty

Applied Sciences

Department

ChemE/Chemical Engineering

Research Group

ChemE/Product and Process Engineering

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.