Investigation of the effect of surface phosphate ester dispersant on viscosity by coarse-grain modeling of BaTiO slurry |
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Authors: | Hiroya Nakata Takayoshi Kiguchi Osamu Hino |
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Affiliation: | 1. Kyocera Corporation, Research Institute for Advanced Materials and Devices, Soraku-gun Kyoto, Japan;2. Department of Chemical Science and Technology, Faculty of Bioscience and Applied Chemistry, Hosei University, Koganei Tokyo, Japan;3. X-Ability Co. Ltd., Tokyo |
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Abstract: | To understand the role of phosphate ester dispersant, we investigated the rheology of a BaTiO 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 surface affects the microstructure rheology of a BaTiO slurry. The first-principle and all-atom MD simulation suggests that DHP molecules prefer to locate near the BaTiO surface. CGMD simulation shows a reduction in viscosity with an increase in dispersants, suggesting that the dispersant population near the BaTiO surface plays a key role in controlling the rheology of the BaTiO slurry. In this study, we propose an approach for understanding the BaTiO slurry with molecular-level simulations, which would be a useful tool for efficient optimization of slurry preparation. |
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Keywords: | barium titanate core–shell structures cordierite Raman spectroscopy simulation |
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