First-principles investigation of phosphate ester and carboxylic acid on BaTiO3 surfaces with stoichiometric terminations

Chun, Hyonho; Kim, Hyung Kyu; Yoon, Yong‐Ho; Park, Seong-Chan

doi:10.1016/j.susc.2020.121737

Cited by 5 publications

(1 citation statement)

References 38 publications

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“…[16][17][18][19][20][21][22][23] The adsorption of dispersant for various particles was also studied by molecular dynamics (MD) simulations and density functional theory (DFT) calculations because the behavior of dispersant close to the solid surface plays a major role in predicting the rheological characteristic of a slurry. [24][25][26] Numerous experiments and theoretical simulations have been performed for the optimization of slurry preparation, but a molecular-level exploration of the microstructurerheology relationship is still lacking. The main obstacle in connecting molecular-level surface interaction and the microstructure-rheology relationship is the limitation of computational time of the atomistic simulation.…”

Section: Introductionmentioning

confidence: 99%

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

2021

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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.

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