Investigation of the effect of surface phosphate ester dispersant on viscosity by coarse‐grain modeling of BaTiO 3 slurry

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