Presentation Information
[8p-PA3-16]First-Principles Calculations Silica Adsorption on Carbon Nanotube Surfaces
〇Ayaka Akimoto1, Takahiro Yamamoto1,2 (1.Tokyo Univ. Sci., 2.RIST TUS)
Keywords:
Carbon nanotube,First-Principles Calculations
To prevent silica scale deposition in industrial and hot-spring piping systems, first-principles calculations based on the DFT were performed to clarify the initial adsorption processes of silicate species. Carbon nanotube (CNT) and polyvinyl chloride (PVC) surfaces were examined to evaluate the effects of surface charge on adsorption behavior. The results revealed that changes in adsorption energy were more pronounced for ionic species than for neutral molecules, indicating that surface charge control is an effective strategy for suppressing the adsorption of ionic silicate species. In this talk, these findings are presented, and challenges toward experimental validation are also discussed.