Investigation of the effect of surface phosphate ester dispersant on viscosity by coarse‐grain modeling of BaTiO slurry

Abstract

To understand the role of phosphate ester dispersant, we investigated the rheology of a BaTiO 3 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 BaTiO 3 surface affects the microstructure rheology of a BaTiO 3 slurry. The first-principle and all-atom MD simulation suggests that DHP molecules prefer to locate near the BaTiO 3 surface. CGMD simulation shows a reduction in viscosity with an increase in dispersants, suggesting that the dispersant population near the BaTiO 3 surface plays a key role in controlling the rheology of the BaTiO 3 slurry. In this study, we propose an approach for understanding the BaTiO 3 slurry with molecular-level simulations, which would be a useful tool for efficient optimization of slurry preparation.