Investigation of the effect of surface phosphate ester dispersant on viscosity by coarse-grain modeling of BaTiO3 slurry

H Nakata and T Kiguchi and O Hino, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 2791-2803 (2022).

DOI: 10.1111/jace.18274

To understand the role of phosphate ester dispersant, we investigated the rheology of a BaTiO3 slurry. For the model case, a coarse-grain molecular dynamics (CGMD) simulation was performed with the butyral polymer didodecyl hydrogen phosphate (DHP) in the toluene/ethanol solvent. By systematically analyzing the effect of DHP from an atomic- scale first principle and from all-atom MD to microscale CGMD simulation, we investigated how the adsorption of a DHP dispersant on a BaTiO3 surface affects the microstructure rheology of a BaTiO3 slurry. The first-principle and all-atom MD simulation suggests that DHP molecules prefer to locate near the BaTiO3 surface. CGMD simulation shows a reduction in viscosity with an increase in dispersants, suggesting that the dispersant population near the BaTiO3 surface plays a key role in controlling the rheology of the BaTiO3 slurry. In this study, we propose an approach for understanding the BaTiO3 slurry with molecular-level simulations, which would be a useful tool for efficient optimization of slurry preparation.

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