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Investigation of the effect of surface phosphate ester dispersant on viscosity by coarse‐grain modeling of BaTiO 3 $_3$ slurry
Author(s) -
Nakata Hiroya,
Kiguchi Takayoshi,
Hino Osamu
Publication year - 2022
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.18274
Subject(s) - dispersant , rheology , materials science , slurry , chemical engineering , molecular dynamics , viscosity , adsorption , microstructure , composite material , organic chemistry , chemistry , computational chemistry , dispersion (optics) , physics , optics , engineering
To understand the role of phosphate ester dispersant, we investigated the rheology of a BaTiO3 $_3$ 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 BaTiO3 $_3$ surface affects the microstructure rheology of a BaTiO3 $_3$ slurry. The first‐principle and all‐atom MD simulation suggests that DHP molecules prefer to locate near the BaTiO3 $_3$ surface. CGMD simulation shows a reduction in viscosity with an increase in dispersants, suggesting that the dispersant population near the BaTiO3 $_3$ surface plays a key role in controlling the rheology of the BaTiO3 $_3$ slurry. In this study, we propose an approach for understanding the BaTiO3 $_3$ slurry with molecular‐level simulations, which would be a useful tool for efficient optimization of slurry preparation.