A new contact model for the discrete element method simulation of $$\hbox {TiO}_2$$ nanoparticle films under mechanical load |
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| Authors: | Jens Laube Valentin Baric Samir Salameh Lutz Mädler Lucio Colombi Ciacchi |
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| Affiliation: | 1.Hybrid Materials Interfaces Group, Faculty of Production Engineering, Bremen Center for Computational Materials Science, MAPEX Center for Materials and Processes,University of Bremen,Bremen,Germany;2.Leibniz-Institut für Werkstofforientierte Technologien - IWT, Faculty of Production Engineering, MAPEX Center for Materials and Processes,University of Bremen,Bremen,Germany;3.Product and Process Engineering Group, Department of Chemical Engineering,Delft University of Technology,Delft,The Netherlands |
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| Abstract: | We develop a novel coarse-grained contact model for Discrete Element Method simulations of \(\hbox {TiO}_2\) 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 \(\hbox {TiO}_2\) 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. |
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